General Information of the Compound
Compound ID
CP0139897
Compound Name
(S)-sargachromenol
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Structure
Formula
C27H36O4
Molecular Weight
424.581
Canonical SMILES
CC(C)=CCC\C(=C\CC\C(C)=C\CC[C@]1(C)Oc2c(C)cc(O)cc2C=C1)C(O)=O
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InChI
InChI=1S/C27H36O4/c1-19(2)9-6-12-22(26(29)30)13-7-10-20(3)11-8-15-27(5)16-14-23-18-24(28)17-21(4)25(23)31-27/h9,11,13-14,16-18,28H,6-8,10,12,15H2,1-5H3,(H,29,30)/b20-11+,22-13-/t27-/m0/s1
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InChIKey
QKXAGRZCXAYBQX-UATDQJHISA-N
Physicochemical Property
logP
7.12902
Rotatable Bonds
10
Heavy Atom Count
31
Polar Areas
66.76
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
31

"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: 51003425
SID: 117686675
ChEMBL ID
CHEMBL1668778
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: PT01286, Bile acid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  1
1
IC50 = 17000 nM
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