Insect-eP450DB

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Ziqi Cheng, chengziqi1004@163.com
Yang Mei, yang_mei1012@163.com

Levopimaric acid


PubChem CID 221062
Molecular Formula C20H30O2
Structure Compound Image
Synonyms
Levopimaric acid
l-Pimaric acid
79-54-9
l-Sapietic acid
beta-Pimaric acid
.beta.-Pimaric acid
NSC4827
(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid
(1R,4aS,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydro phenanthrene-1-carboxylic acid
NSC-4827
.DELTA.6,8(14)-Abietadienoic acid
6073C2A77I
Podocarpa-8(14),12-dien-15-oic acid, 13-isopropyl-
UNII-6073C2A77I
delta6,8(14)-Abietadienoic acid
NSC 4827
(-)-LEVOPIMARIC ACID
LEVOPIMARIC ACID [MI]
SCHEMBL152258
13-isopropylpodocarpa-8(14),12-dien-15-oic acid
CHEBI:29615
DTXSID20878526
HY-N7431
Podocarpa-8(14), 13-isopropyl-
AKOS032946285
DA-54883
CS-0128313
Q6535822
(1R,4aR,4bS,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid
1-PHENANTHRENECARBOXYLIC ACID, 1,2,3,4,4A,4B,5,9,10,10A-DECAHYDRO-1,4A-DIMETHYL-7-(1-METHYLETHYL)-, (1R,4AR,4BS,10AR)-
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,9,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R-(1alpha,4abeta, 4balpha,10aalpha))-
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,9,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1theta-(1alpha,4abeta,4balpha,10aalpha))-
1-Phenanthrenecarboxylic acid,2,3,4,4a,4b,5,9,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1.alpha.,4a.beta.,4b.alpha.,10a.alpha.)]-

Computed Descriptors


IUPAC Name (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid
SMILES CC(C)C1=CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C
Canonical SMILES CC(C)C1=CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C
InChI InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,12-13,16-17H,5,7-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
InChIKey RWWVEQKPFPXLGL-ONCXSQPRSA-N

Computed Properties

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Molecular Weight 302.5 g/mol
XLogP3 4.8
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 2
Rotatable Bond Count 2
Exact Mass 302.225
Monoisotopic Mass 302.225
Topological Polar Surface Area 37.3
Heavy Atom Count 22
Formal Charge 0
Complexity 542
Isotope Atom Count 0
Defined Atom Stereocenter Count 4
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1

2 pairs of Verified P450 and Levopimaric acid


Insect Gene Symbol Validation Reference
Dendroctonus ponderosae CYP6BW1 X
Dendroctonus ponderosae CYP6BW3 X