General Information of the Compound
| Compound ID |
CP0036905
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| Compound Name |
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid
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| Synonyms |
(3alpha,4beta)-3-Hydroxy-11-oxours-12-en-23-oic acid
(4R)-3alpha-hydroxy-11-oxo-urs-12-en-23-oic acid
0S3BIF6H0Q
11-Keto Boswellic Acid
11-Keto-
11-Keto-b-boswellic acid
11-Keto-beta-boswellic acid
11-Oxo-
11-Oxo-b-boswellic acid
11-Oxo-beta-boswellic acid
11-keto-beta-boswellicacid
17019-92-0
3alpha-Hydroxy-11-oxours-12-en-24-oic acid
A-Hydroxy-11-oxours-12-en-24-oic acid
BETA-BOSWELLIC ACID,11-KETO
CHEMBL437964
Keto-b-boswellic acid
SCHEMBL4388405
UNII-0S3BIF6H0Q
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| Structure |
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| Formula |
C30H46O4
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| Molecular Weight |
470.694
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| Canonical 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
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| 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
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| InChIKey |
YIMHGPSYDOGBPI-YZCVQEKWSA-N
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| Physicochemical Property |
"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). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02025, Prostaglandin E synthase
Protein ID: PT00901, Prostaglandin G/H synthase 2
Clinical Information about the Compound