General Information of the Compound
Compound ID
CP0444211
Compound Name
5alpha-CHOLESTAN-3beta-OL-6-ONE
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Structure
Formula
C27H46O2
Molecular Weight
402.663
Canonical SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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InChI
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,26-,27-/m1/s1
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InChIKey
JQMQKOQOLPGBBE-ZNCJEFCDSA-N
Physicochemical Property
logP
6.6476
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
37.3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
29

"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: 102008
ChEMBL ID
CHEMBL2418990
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 3400 nM
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