11-KETO BOSWELLIC ACID

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Synonyms
Molecule Category Free-form
UNII 0S3BIF6H0Q
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key YIMHGPSYDOGBPI-YZCVQEKWSA-N
Smiles C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)([C@@H]5CC[C@@]34C)C(=O)O)[C@@H]2[C@H]1C
InChI
InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)/t17-,18+,21-,22-,23+,24-,26-,27+,28-,29-,30-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H46O4
Molecular Weight 470.68
AlogP 5.7
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 74.59
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 34.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 8040-8040 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 8040-8040 - - -

Cross References

Resources Reference
CAS NUMBER 17019-92-0
ChEMBL CHEMBL437964
FDA SRS 0S3BIF6H0Q
PubChem 9847548
SureChEMBL SCHEMBL4388405
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