Summary

IMPPAT Phytochemical identifier: IMPHY012463

Phytochemical name: Neoabietic acid

Synonymous chemical names:
neoabietic acid

External chemical identifiers:
CID:221118, ChEBI:29653, ZINC:ZINC000004102265, FDASRS:8I5YI4CXJ7, SureChEMBL:SCHEMBL1439573

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Chemical structure information

SMILES:
CC(=C1CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(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/h12,16-17H,5-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1

InChIKey:
KGMSWPSAVZAMKR-ONCXSQPRSA-N

DeepSMILES:
CC=CCC[C@H]C=C6)CC[C@@H][C@]6C)CCC[C@@]6C)C=O)O)))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C=C2CCC3CCCCC3C2CC1

Scaffold Graph/Node level:
CC1CCC2C(CCC3CCCCC32)C1

Scaffold Graph level:
CC1CCC2C(CCC3CCCCC32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Abietane diterpenoids, Podocarpane diterpenoids

NP-Likeness score: 2.922

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Chemical structure download