Summary

IMPPAT Phytochemical identifier: IMPHY000148

Phytochemical name: Isoabienol

Synonymous chemical names:
isoabienol

External chemical identifiers:
CID:11220007, ChEMBL:CHEMBL2228954, ZINC:ZINC000004073913, SureChEMBL:SCHEMBL20640862, MolPort-002-524-392

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Chemical structure information

SMILES:
C=CC(=C)CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(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/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17+,19-,20+/m0/s1

InChIKey:
JTWQQJDENGGSBJ-KVPLUYHFSA-N

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

Functional groups:
C=CC(=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: 3.232

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Chemical structure download