General Information of the Compound
Compound ID
CP0855856
Compound Name
(E)-(1S,2S,6S,7R)-2,6-Dihydroxy-1-(4-hydroxy-2,6-dimethyl-benzyl)-7-((S)-1-hydroxymethyl-2-phenyl-ethoxycarbonyl)-8-phenyl-oct-4-enyl-ammonium
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Structure
Formula
C33H41NO6
Molecular Weight
547.692
Canonical SMILES
Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@H](O)[C@@H](Cc1ccccc1)C(=O)O[C@H](CO)Cc1ccccc1
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InChI
InChI=1S/C33H41NO6/c1-22-16-26(36)17-23(2)28(22)20-30(34)32(38)15-9-14-31(37)29(19-25-12-7-4-8-13-25)33(39)40-27(21-35)18-24-10-5-3-6-11-24/h3-14,16-17,27,29-32,35-38H,15,18-21,34H2,1-2H3/b14-9+/t27-,29+,30-,31-,32-/m0/s1
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InChIKey
VLEBVIXAWMWDMY-KVMIIFOYSA-N
Physicochemical Property
logP
3.55264
Rotatable Bonds
14
Heavy Atom Count
40
Polar Areas
133.24
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
7
Complexity
40

"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: 10143870
SID: 15135060
ChEMBL ID
CHEMBL1161423
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 = 17 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
Ki = 0.44 nM
   TI
   LI
   LO
   TS