Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011492

Phytochemical name: 8alpha-Acetoxyelemol

Synonymous chemical names:
8alpha-Acetoxyelemol, 8-α-acetoxyelemol, 8alpha-acetoxyelemol, 8α-acetoxyelemol

External chemical identifiers:
CID:CID_44566708, ChEMBL:CHEMBL500608, ZINC:ZINC000033952723

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Chemical structure information

SMILES:
C=C[C@@]1(C)C[C@@H](OC(=O)C)[C@@H](C[C@@H]1C(=C)C)C(O)(C)C

InChI:
InChI=1S/C17H28O3/c1-8-17(7)10-15(20-12(4)18)14(16(5,6)19)9-13(17)11(2)3/h8,13-15,19H,1-2,9-10H2,3-7H3/t13-,14-,15-,17+/m1/s1

InChIKey:
OVOINWQJBHVFGP-ANQUJSFKSA-N

DeepSMILES:
C=C[C@@]C)C[C@@H]OC=O)C)))[C@@H]C[C@@H]6C=C)C))))CO)C)C

Functional groups:
C=CC, CC(=O)OC, C=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: Elemane sesquiterpenoids

NP-Likeness score: 2.9

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Chemical structure download