Compound Information

General Information of the Compound

Compound ID

CP0048192

Compound Name

2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl)-5-(2-methyloctan-2-yl)phenol

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Synonyms

2-[(1r,2r,5r)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol

3-(2-hydroxy-4-(1,1-dimethylheptyl)phenyl)-4-(3-hydroxypropyl)cyclohexanol

5-(1,1-Dimethylheptyl)-2-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]phenol

83002-04-4

83003-12-7

C24H40O3

CP 55,940

CP 55940

CP-55,940

CP-55940

CP55,940

CP55940

KFY70972J5

Phenol, 5-(1,1-dimethylheptyl)-2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl)-, rel-

UNII-KFY70972J5

[3H]CP55940

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Structure

Formula

C24H40O3

Molecular Weight

376.581

Canonical SMILES

CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1

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InChI

InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1

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InChIKey

YNZFFALZMRAPHQ-SYYKKAFVSA-N

CAS

83003-12-7

Physicochemical Property

logP	5.6573
Rotatable Bonds	10
Heavy Atom Count	27
Polar Areas	60.69
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Complexity	27

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID

CID: 104895

SID: 14926865

ChEMBL ID

CHEMBL559612

Map of Molecular Bioactivity Related to the Compound

Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity

Table of Molecular Bioactivities Related to the Compound

Protein ID: PT02190, Cannabinoid receptor 1

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000026	CHO-K1 Cell Line Info	Cricetulus griseus (Chinese hamster)	1
1	EC50 = 0.16 nM Bioactivity Info	TI LI LO TS
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	2
1	EC50 = 3 nM Bioactivity Info	TI LI LO TS
2	EC50 = 18 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	Ki = 1.4 nM

Protein ID: PT01298, Cannabinoid receptor 1

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000026	CHO-K1 Cell Line Info	Cricetulus griseus (Chinese hamster)	7
1	EC50 = 0.26 nM Bioactivity Info	TI LI LO TS
2	EC50 = 1.13 nM Bioactivity Info	TI LI LO TS
3	EC50 = 3.9 nM Bioactivity Info	TI LI LO TS
4	EC50 = 20 nM Bioactivity Info	TI LI LO TS
5	Kd = 0.5 nM Bioactivity Info	TI LI LO TS
6	Ki = 0.52 nM Bioactivity Info	TI LI LO TS
7	Ki = 9.26 nM Bioactivity Info	TI LI LO TS
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	7
1	EC50 = 0.28 nM Bioactivity Info	TI LI LO TS
2	EC50 = 0.3 nM Bioactivity Info	TI LI LO TS
3	EC50 = 0.437 nM Bioactivity Info	TI LI LO TS
4	EC50 = 1.995 nM Bioactivity Info	TI LI LO TS
5	IC50 = 0.77 nM Bioactivity Info	TI LI LO TS
6	Ki = 0.5 nM Bioactivity Info	TI LI LO TS
7	Ki = 0.7 nM Bioactivity Info	TI LI LO TS
CL000011	CHO Cell Line Info	Cricetulus griseus (Chinese hamster)	28
1	EC50 = 0.631 nM Bioactivity Info	TI LI LO TS
2	EC50 = 0.7 nM Bioactivity Info	TI LI LO TS
3	EC50 = 1.259 nM Bioactivity Info	TI LI LO TS
4	EC50 = 1.4 nM Bioactivity Info	TI LI LO TS
5	EC50 = 1.43 nM Bioactivity Info	TI LI LO TS
6	EC50 = 1.66 nM Bioactivity Info	TI LI LO TS
7	EC50 = 2.28 nM Bioactivity Info	TI LI LO TS
8	EC50 = 4.9 nM Bioactivity Info	TI LI LO TS
9	EC50 = 5 nM Bioactivity Info	TI LI LO TS
10	EC50 = 5.5 nM Bioactivity Info	TI LI LO TS
11	EC50 = 7 nM Bioactivity Info	TI LI LO TS
12	EC50 = 7.93 nM Bioactivity Info	TI LI LO TS
13	EC50 = 10.3 nM Bioactivity Info	TI LI LO TS
14	EC50 = 19.95 nM Bioactivity Info	TI LI LO TS
15	EC50 = 30.02 nM Bioactivity Info	TI LI LO TS
16	EC50 = 42 nM Bioactivity Info	TI LI LO TS
17	EC50 = 71.89 nM Bioactivity Info	TI LI LO TS
18	EC50 = 158.49 nM Bioactivity Info	TI LI LO TS
19	IC50 = 0.13 nM Bioactivity Info	TI LI LO TS
20	IC50 = 0.9 nM Bioactivity Info	TI LI LO TS
21	IC50 = 2.1 nM Bioactivity Info	TI LI LO TS
22	IC50 = 14.4 nM Bioactivity Info	TI LI LO TS
23	IC50 = 27.5 nM Bioactivity Info	TI LI LO TS
24	Ki = 0.5 nM Bioactivity Info	TI LI LO TS
25	Ki = 1.259 nM Bioactivity Info	TI LI LO TS
26	Ki = 1.28 nM Bioactivity Info	TI LI LO TS
27	Ki = 1.36 nM Bioactivity Info	TI LI LO TS
28	Ki = 5.2 nM Bioactivity Info	TI LI LO TS
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	3
1	EC50 = 2.28 nM Bioactivity Info	TI LI LO TS
2	EC50 = 12.88 nM Bioactivity Info	TI LI LO TS
3	Ki = 0.3162 nM Bioactivity Info	TI LI LO TS
CL000043	U2OS Cell Line Info	Homo sapiens (Human)	1
1	EC50 = 5.754 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	EC50 = 3 nM
2	EC50 = 3.2 nM
3	IC50 = 0.21 nM
4	IC50 = 0.31 nM
5	IC50 = 1.4 nM
6	IC50 = 1.7 nM
7	IC50 = 2.512 nM
8	Ki = 0.27 nM
9	Ki = 0.58 nM
10	Ki = 0.6 nM
11	Ki = 0.93 nM
12	Ki = 1.2 nM
13	Ki = 1.37 nM
14	Ki = 5.2 nM
15	Ki = 13 nM

Protein ID: PT02333, Cannabinoid receptor 2

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000026	CHO-K1 Cell Line Info	Cricetulus griseus (Chinese hamster)	1
1	EC50 = 0.34 nM Bioactivity Info	TI LI LO TS

Protein ID: PT00834, Cannabinoid receptor 2

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000026	CHO-K1 Cell Line Info	Cricetulus griseus (Chinese hamster)	12
1	EC50 = 0.35 nM Bioactivity Info	TI LI LO TS
2	EC50 = 0.88 nM Bioactivity Info	TI LI LO TS
3	EC50 = 1.03 nM Bioactivity Info	TI LI LO TS
4	EC50 = 9.3 nM Bioactivity Info	TI LI LO TS
5	EC50 = 9.4 nM Bioactivity Info	TI LI LO TS
6	EC50 = 55 nM Bioactivity Info	TI LI LO TS
7	EC50 = 560 nM Bioactivity Info	TI LI LO TS
8	IC50 = 1.3 nM Bioactivity Info	TI LI LO TS
9	Kd = 0.59 nM Bioactivity Info	TI LI LO TS
10	Ki = 0.89 nM Bioactivity Info	TI LI LO TS
11	Ki = 1.8 nM Bioactivity Info	TI LI LO TS
12	Ki = 8.44 nM Bioactivity Info	TI LI LO TS
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	3
1	EC50 = 0.43 nM Bioactivity Info	TI LI LO TS
2	EC50 = 40.74 nM Bioactivity Info	TI LI LO TS
3	Ki = 0.3162 nM Bioactivity Info	TI LI LO TS
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	11
1	EC50 = 0.576 nM Bioactivity Info	TI LI LO TS
2	EC50 = 2 nM Bioactivity Info	TI LI LO TS
3	EC50 = 4.21 nM Bioactivity Info	TI LI LO TS
4	EC50 = 5.6 nM Bioactivity Info	TI LI LO TS
5	EC50 = 6.31 nM Bioactivity Info	TI LI LO TS
6	EC50 = 9.8 nM Bioactivity Info	TI LI LO TS
7	EC50 = 16.3 nM Bioactivity Info	TI LI LO TS
8	IC50 = 8.3 nM Bioactivity Info	TI LI LO TS
9	Ki = 0.2 nM Bioactivity Info	TI LI LO TS
10	Ki = 0.439 nM Bioactivity Info	TI LI LO TS
11	Ki = 0.69 nM Bioactivity Info	TI LI LO TS
CL000011	CHO Cell Line Info	Cricetulus griseus (Chinese hamster)	24
1	EC50 = 0.7943 nM Bioactivity Info	TI LI LO TS
2	EC50 = 0.86 nM Bioactivity Info	TI LI LO TS
3	EC50 = 1 nM Bioactivity Info	TI LI LO TS
4	EC50 = 2.37 nM Bioactivity Info	TI LI LO TS
5	EC50 = 2.7 nM Bioactivity Info	TI LI LO TS
6	EC50 = 4.13 nM Bioactivity Info	TI LI LO TS
7	EC50 = 5.5 nM Bioactivity Info	TI LI LO TS
8	EC50 = 6.1 nM Bioactivity Info	TI LI LO TS
9	EC50 = 7.4 nM Bioactivity Info	TI LI LO TS
10	EC50 = 8.66 nM Bioactivity Info	TI LI LO TS
11	EC50 = 11 nM Bioactivity Info	TI LI LO TS
12	EC50 = 26 nM Bioactivity Info	TI LI LO TS
13	EC50 = 28.62 nM Bioactivity Info	TI LI LO TS
14	EC50 = 30.7 nM Bioactivity Info	TI LI LO TS
15	EC50 = 35 nM Bioactivity Info	TI LI LO TS
16	EC50 = 44.33 nM Bioactivity Info	TI LI LO TS
17	EC50 = 47.1 nM Bioactivity Info	TI LI LO TS
18	IC50 = 0.82 nM Bioactivity Info	TI LI LO TS
19	Ki = 0.5012 nM Bioactivity Info	TI LI LO TS
20	Ki = 0.62 nM Bioactivity Info	TI LI LO TS
21	Ki = 1.42 nM Bioactivity Info	TI LI LO TS
22	Ki = 9.73 nM Bioactivity Info	TI LI LO TS
23	Ki = 15.4 nM Bioactivity Info	TI LI LO TS
24	Ki = 27 nM Bioactivity Info	TI LI LO TS
CL000043	U2OS Cell Line Info	Homo sapiens (Human)	1
1	EC50 = 37.15 nM Bioactivity Info	TI LI LO TS
CL000065	HEK293-EBNA Cell Line Info	Homo sapiens (Human)	1
1	Ki = 0.15 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	Ki = 0.6 nM
2	Ki = 0.68 nM
3	Ki = 0.69 nM
4	Ki = 0.7 nM
5	Ki = 15.4 nM

Protein ID: PT05453, G-protein coupled receptor 55

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000011	CHO Cell Line Info	Cricetulus griseus (Chinese hamster)	1
1	EC50 = 1610 nM Bioactivity Info	TI LI LO TS

Protein ID: PT06109, Geminin

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000015	SW480 Cell Line Info	Homo sapiens (Human)	1
1	Potency ~ 1258.9 nM Bioactivity Info	TI LI LO TS

Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000156	HT-1080 Cell Line Info	Homo sapiens (Human)	1
1	Potency ~ 2592.9 nM Bioactivity Info	TI LI LO TS

Protein ID: PT06110, N-arachidonyl glycine receptor

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000011	CHO Cell Line Info	Cricetulus griseus (Chinese hamster)	2
1	EC50 = 5990 nM Bioactivity Info	TI LI LO TS
2	IC50 = 5990 nM Bioactivity Info	TI LI LO TS

Protein ID: PT01065, Serine/threonine-protein kinase mTOR

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL001056	MEF-1 [Mouse fibroblast] Cell Line Info	Mus musculus (Mouse)	1
1	Potency = 16481.6 nM Bioactivity Info	TI LI LO TS

Protein ID: PT02183, Transient receptor potential cation channel subfamily V member 1

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	1
1	EC50 = 10 nM Bioactivity Info	TI LI LO TS

Clinical Information about the Compound

Drug 1 ( [3H]CP55940 )

Drug Name	[3H]CP55940
Target(s)	G-protein coupled receptor 55 (GPR55) Target Info Agonist Cannabinoid receptor 2 (CB2) Target Info Agonist Cannabinoid receptor 1 (CB1) Target Info Agonist

Cite

About MolBiC

Correspondence

Prof. Feng ZHU

Prof. Leo, Lianyi Han