General Information of the Compound
Compound ID
CP0542477
Compound Name
methyl 2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carbonyl]amino]-2-methylpropanoate
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Structure
Formula
C26H32N2O7
Molecular Weight
484.549
Canonical SMILES
COC(=O)C(C)(C)NC(=O)C1=C(O)[C@@H]2Oc3c4c(C[C@H]5N(CC6CC6)CC[C@@]24[C@@]5(O)C1)ccc3O
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InChI
InChI=1S/C26H32N2O7/c1-24(2,23(32)34-3)27-22(31)15-11-26(33)17-10-14-6-7-16(29)20-18(14)25(26,21(35-20)19(15)30)8-9-28(17)12-13-4-5-13/h6-7,13,17,21,29-30,33H,4-5,8-12H2,1-3H3,(H,27,31)/t17-,21+,25+,26-/m1/s1
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InChIKey
NVHFGYPLUMMTSX-GZIHESCCSA-N
Physicochemical Property
logP
1.4461
Rotatable Bonds
5
Heavy Atom Count
35
Polar Areas
128.56
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
8
Complexity
35

"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: 57822157
ChEMBL ID
CHEMBL4459343
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
Ki = 3.99 nM
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Protein ID: PT01515, Mu-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 16.5 nM
   TI
   LI
   LO
   TS