Summary

IMPPAT Phytochemical identifier: IMPHY015158

Phytochemical name: 13(16),14-Labdien-8-ol

Synonymous chemical names:
13(16),14-labdien-8-ol

External chemical identifiers:
CID:91747131

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Chemical structure information

SMILES:
C=CC(=C)CC[C@@H]1[C@H](C)C(O)CC2[C@@]1(C)CCCC2(C)C

InChI:
InChI=1S/C20H34O/c1-7-14(2)9-10-16-15(3)17(21)13-18-19(4,5)11-8-12-20(16,18)6/h7,15-18,21H,1-2,8-13H2,3-6H3/t15-,16+,17?,18?,20-/m0/s1

InChIKey:
QOHASKVMQCQLLB-PELKOZEMSA-N

DeepSMILES:
C=CC=C)CC[C@@H][C@H]C)CO)CC[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: 3.069

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Chemical structure download