Summary

IMPPAT Phytochemical identifier: IMPHY007238

Phytochemical name: Abietane

Synonymous chemical names:
abietane

External chemical identifiers:
CID:6857485, ChEBI:35673, ZINC:ZINC000064624093

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Chemical structure information

SMILES:
CC([C@H]1CC[C@H]2[C@H](C1)CC[C@@H]1[C@]2(C)CCCC1(C)C)C

InChI:
InChI=1S/C20H36/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h14-18H,6-13H2,1-5H3/t15-,16-,17-,18-,20+/m0/s1

InChIKey:
STIVVCHBLMGYSL-ZYNAIFEFSA-N

DeepSMILES:
CC[C@H]CC[C@H][C@H]C6)CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1CCCCC12

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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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

NP-Likeness score: 2.472

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Chemical structure download