General Information of the Compound
Compound ID
CP0011912
Compound Name
CARNOSIC ACID
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Structure
Formula
C20H28O4
Molecular Weight
332.44
Canonical SMILES
CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C(O)=O)c2c(O)c1O
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InChI
InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1
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InChIKey
QRYRORQUOLYVBU-VBKZILBWSA-N
CAS
3650-09-7
Physicochemical Property
logP
4.3161
Rotatable Bonds
2
Heavy Atom Count
24
Polar Areas
77.76
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
24

"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: 65126
SID: 14753270
ChEMBL ID
CHEMBL484853
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 = 5000 nM
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