General Information of the Compound
Compound ID
CP0916098
Compound Name
(E)-(1S,2S,6S,7R)-2,6-Dihydroxy-1-(4-hydroxy-2,6-dimethyl-benzyl)-7-phenethyloxycarbonyl-8-phenyl-oct-4-enyl-ammonium
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Structure
Formula
C32H39NO5
Molecular Weight
517.666
Canonical SMILES
Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@H](O)[C@@H](Cc1ccccc1)C(=O)OCCc1ccccc1
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InChI
InChI=1S/C32H39NO5/c1-22-18-26(34)19-23(2)27(22)21-29(33)31(36)15-9-14-30(35)28(20-25-12-7-4-8-13-25)32(37)38-17-16-24-10-5-3-6-11-24/h3-14,18-19,28-31,34-36H,15-17,20-21,33H2,1-2H3/b14-9+/t28-,29+,30+,31+/m1/s1
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InChIKey
FWZKNXOQDVISEU-JKROCSJBSA-N
Physicochemical Property
logP
4.19174
Rotatable Bonds
13
Heavy Atom Count
38
Polar Areas
113.01
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
6
Complexity
38

"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: 10229655
SID: 15230633
ChEMBL ID
CHEMBL1161424
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 = 56 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 = 0.24 nM
   TI
   LI
   LO
   TS