General Information of the Compound
Compound ID
CP0397223
Compound Name
(1S,11R,15R,16R,17S,19S)-22-benzyl-6-hydroxy-12-prop-2-enyl-2,4,18-trioxa-12,22-diazaheptacyclo[15.4.2.15,9.01,16.011,19.015,19.015,24]tetracosa-5,7,9(24)-trien-23-one
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Structure
Formula
C29H30N2O5
Molecular Weight
486.568
Canonical SMILES
Oc1ccc2C[C@H]3N(CC=C)CC[C@]45[C@@H]6[C@@H]7O[C@]34CC[C@@]6(OCOc1c25)N(Cc1ccccc1)C7=O
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InChI
InChI=1S/C29H30N2O5/c1-2-13-30-14-12-27-22-19-8-9-20(32)23(22)34-17-35-29-11-10-28(27,21(30)15-19)36-24(25(27)29)26(33)31(29)16-18-6-4-3-5-7-18/h2-9,21,24-25,32H,1,10-17H2/t21-,24+,25+,27+,28-,29+/m1/s1
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InChIKey
CPQZLWPWUDCRPX-HRPGWMCCSA-N
Physicochemical Property
logP
3.0992
Rotatable Bonds
4
Heavy Atom Count
36
Polar Areas
71.47
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
36

"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: 90655826
ChEMBL ID
CHEMBL3264745
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: PT01200, Delta-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 2 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 6.5 nM
   TI
   LI
   LO
   TS
Protein ID: PT00983, Kappa-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 231 nM
   TI
   LI
   LO
   TS
Protein ID: PT01515, Mu-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 2.7 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 5.1 nM
   TI
   LI
   LO
   TS