Summary

IMPPAT Phytochemical identifier: IMPHY014579

Phytochemical name: 1,4,7-Eudesmanetriol

Synonymous chemical names:
1beta,4beta, 7alpha-trihydroxyeudesmane, 1β,4β,7α-trihydroxyeudesmane

External chemical identifiers:
CID:101634632, ChEMBL:CHEMBL4217186, ChEBI:132902, ZINC:ZINC000096023735, MolPort-039-338-089

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Chemical structure information

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

InChI:
InChI=1S/C15H28O3/c1-10(2)15(18)8-7-13(3)11(9-15)14(4,17)6-5-12(13)16/h10-12,16-18H,5-9H2,1-4H3/t11-,12-,13-,14+,15+/m1/s1

InChIKey:
HZQODNRPUJAVLV-ZSAUSMIDSA-N

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

Functional groups:
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: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Eudesmane sesquiterpenoids

NP-Likeness score: 2.869

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Chemical structure download