General Information of the Compound
Compound ID
CP0574220
Compound Name
(3S,7R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
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Synonyms
(3.beta.,7.beta.)-7,25-Dihydroxycholest-5-en-3-ol
(3S,7R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
7.beta.,25-Dihydroxycholesterol
7beta, 25-dihydroxycholesterol
7beta,25-dihydroxycholesterol
AC1LAQHU
BDBM50045543
CHEMBL3311219
GTPL4355
SCHEMBL2485860
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Structure
Formula
C27H46O3
Molecular Weight
418.662
Canonical SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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InChI
InChI=1S/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-24,28-30H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,23+,24+,26+,27-/m1/s1
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InChIKey
BQMSKLCEWBSPPY-CGSQRZAOSA-N
Physicochemical Property
logP
5.4744
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
60.69
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
30

"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: 473142
ChEMBL ID
CHEMBL3311219
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: PT04639, NPC1-like intracellular cholesterol transporter 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 1900 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 7beta, 25-dihydroxycholesterol )
Drug Name 7beta, 25-dihydroxycholesterol
Target(s)
EBV-induced G-protein coupled receptor 2 (GPR183)
 Target Info 
Agonist