Summary

IMPPAT Phytochemical identifier: IMPHY012492

Phytochemical name: Polpunonic acid

Synonymous chemical names:
maytenonic acid

External chemical identifiers:
CID:343427

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Chemical structure information

SMILES:
O=C1CCC2C(C1C)(C)CCC1C2(C)CCC2(C1(C)CCC1(C2CC(C)(CC1)C(=O)O)C)C

InChI:
InChI=1S/C30H48O3/c1-19-20(31)8-9-21-27(19,4)11-10-22-28(21,5)15-17-30(7)23-18-26(3,24(32)33)13-12-25(23,2)14-16-29(22,30)6/h19,21-23H,8-18H2,1-7H3,(H,32,33)

InChIKey:
WHWHDGKOSUKYOV-UHFFFAOYSA-N

DeepSMILES:
O=CCCCCC6C))C)CCCC6C)CCCC6C)CCCC6CCC)CC6))C=O)O)))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

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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: Friedelane triterpenoids

NP-Likeness score: 2.668

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Chemical structure download