General Information of the Compound
Compound ID
CP0887754
Compound Name
Pyripyropene A
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Synonyms
PYRIPYROPENE A
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Structure
Formula
C31H37NO10
Molecular Weight
583.634
Canonical SMILES
CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
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InChI
InChI=1S/C31H37NO10/c1-16(33)38-15-30(5)22-13-24(40-18(3)35)31(6)27(29(22,4)10-9-23(30)39-17(2)34)26(36)25-21(42-31)12-20(41-28(25)37)19-8-7-11-32-14-19/h7-8,11-12,14,22-24,26-27,36H,9-10,13,15H2,1-6H3/t22-,23+,24+,26+,27-,29+,30+,31-/m1/s1
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InChIKey
PMMQOFWSZRQWEV-RVTXXDJVSA-N
Physicochemical Property
logP
3.7553
Rotatable Bonds
5
Heavy Atom Count
42
Polar Areas
151.46
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
11
Complexity
42

"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: 11828024
SID: 16944730
ChEMBL ID
CHEMBL4518651
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: PT02407, Sterol O-acyltransferase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
IC50 = 179 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( PYRIPYROPENE A )
Drug Name PYRIPYROPENE A
Target(s)
Liver carboxylesterase (CES1)
Inhibitor
SOAT2 messenger RNA (SOAT2 mRNA)
Inhibitor