Summary

IMPPAT Phytochemical identifier: IMPHY015464

Phytochemical name: trans-Abienol

Synonymous chemical names:
abienol

External chemical identifiers:
CID:643003, ZINC:ZINC000033939447, SureChEMBL:SCHEMBL8731628

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Chemical structure information

SMILES:
C=C/C(=C/C[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)/C

InChI:
InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,9,16-17,21H,1,8,10-14H2,2-6H3/b15-9+/t16-,17+,19-,20+/m0/s1

InChIKey:
ZAZVCYBIABTSJR-ITALKTEQSA-N

DeepSMILES:
C=C/C=C/C[C@H][C@]C)O)CC[C@@H][C@]6C)CCCC6C)C)))))))))))))/C

Functional groups:
C=C/C(C)=C/C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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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: Labdane diterpenoids

NP-Likeness score: 3.225

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Chemical structure download