General Information of the Compound
Compound ID
CP0539719
Compound Name
2-[[(3S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-morpholin-4-ylethanone
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Structure
Formula
C33H55NO4
Molecular Weight
529.806
Canonical SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OCC(=O)N1CCOCC1
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InChI
InChI=1S/C33H55NO4/c1-22(2)7-6-8-23(3)26-9-10-27-31-28(12-14-33(26,27)5)32(4)13-11-25(19-24(32)20-29(31)35)38-21-30(36)34-15-17-37-18-16-34/h20,22-23,25-29,31,35H,6-19,21H2,1-5H3/t23-,25+,26-,27+,28+,29+,31+,32+,33-/m1/s1
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InChIKey
MHJNIFPTUPTBCA-NISAUSBYSA-N
Physicochemical Property
logP
6.2426
Rotatable Bonds
8
Heavy Atom Count
38
Polar Areas
59
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 118707219
ChEMBL ID
CHEMBL3311374
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 = 360 nM
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