Summary

IMPPAT Phytochemical identifier: IMPHY010942

Phytochemical name: Plectranthoic acid A

Synonymous chemical names:
plectranthoic acid a

External chemical identifiers:
CID:101643020, ZINC:ZINC000238774143

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Chemical structure information

SMILES:
OC(=O)[C@H]1CC[C@]2([C@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C

InChI:
InChI=1S/C30H48O3/c1-18-19(25(32)33)10-13-27(4)16-17-29(6)20(24(18)27)8-9-22-28(5)14-12-23(31)26(2,3)21(28)11-15-30(22,29)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19-,21-,22+,23+,24+,27+,28-,29+,30+/m0/s1

InChIKey:
PSVZSZBQAZPKNI-VDPXQYEASA-N

DeepSMILES:
OC=O)[C@H]CC[C@][C@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CC[C@H]C6C)C))O))))))))))))))C

Functional groups:
CC(=O)O, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Lupane triterpenoids, Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.101

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Chemical structure download