General Information of the Compound
Compound ID
CP0110880
Compound Name
1-[6-[1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-methylbutyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]ethanone
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Structure
Formula
C32H40O8
Molecular Weight
552.664
Canonical SMILES
COc1c(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c3C=CC(C)(C)Oc3c(C(C)=O)c2O)c(O)c1C(C)=O
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InChI
InChI=1S/C32H40O8/c1-15(2)10-11-19-26(35)24(28(37)22(17(5)33)30(19)39-9)21(14-16(3)4)25-27(36)20-12-13-32(7,8)40-31(20)23(18(6)34)29(25)38/h10,12-13,16,21,35-38H,11,14H2,1-9H3
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InChIKey
FABHBJUSRZUNRG-UHFFFAOYSA-N
Physicochemical Property
logP
6.7937
Rotatable Bonds
9
Heavy Atom Count
40
Polar Areas
133.52
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
8
Complexity
40

"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: 60200527
SID: 144218328
ChEMBL ID
CHEMBL4101532
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: PT02025, Prostaglandin E synthase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000068 A-549 Homo sapiens (Human)  1
1
IC50 = 4200 nM
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