Summary

IMPPAT Phytochemical identifier: IMPHY017861

Phytochemical name: 8 alpha-13-Oxy-14-en-epilabdane

Synonymous chemical names:
8α, 13-oxy-14-en-epilabdane, 8α-13-oxo-14-en-epi-labdane

External chemical identifiers:
CID:91749650

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Chemical structure information

SMILES:
C=C[C@@](CCC1[C@H](C)CCC2[C@]1(C)CCCC2(C)C)(O)C

InChI:
InChI=1S/C20H36O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,15-17,21H,1,8-14H2,2-6H3/t15-,16?,17?,19+,20-/m1/s1

InChIKey:
FLVAXXPTIPADIG-DBBPMMMXSA-N

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

Functional groups:
C=CC, 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: 2.884

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Chemical structure download