Summary

IMPPAT Phytochemical identifier: IMPHY000338

Phytochemical name: [(3aR,4R,6S,7S,7aR)-6-ethenyl-6-methyl-3-methylidene-2-oxo-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] acetate

Synonymous chemical names:
elemanolide

External chemical identifiers:
CID:102117092, ZINC:ZINC000005179471

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Chemical structure information

SMILES:
C=C[C@]1(C)C[C@@H](OC(=O)C)[C@@H]2[C@@H]([C@H]1C(=C)C)OC(=O)C2=C

InChI:
InChI=1S/C17H22O4/c1-7-17(6)8-12(20-11(5)18)13-10(4)16(19)21-15(13)14(17)9(2)3/h7,12-15H,1-2,4,8H2,3,5-6H3/t12-,13-,14-,15+,17-/m1/s1

InChIKey:
OTDCMOJEHBGCAO-WVCIDPQESA-N

DeepSMILES:
C=C[C@]C)C[C@@H]OC=O)C)))[C@@H][C@@H][C@H]6C=C)C)))OC=O)C5=C

Functional groups:
C=C(C)C, C=C1CCOC1=O, C=CC, CC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CCCCC12

Scaffold Graph/Node level:
CC1C(O)OC2CCCCC21

Scaffold Graph level:
CC1CC2CCCCC2C1C

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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: Sesquiterpenoids

NP Classifier Class: Elemane sesquiterpenoids

NP-Likeness score: 3.189

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Chemical structure download