Summary

IMPPAT Phytochemical identifier: IMPHY006790

Phytochemical name: (3aS,4aR,7R,8aS,9aS)-7-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

Synonymous chemical names:
ivalin

External chemical identifiers:
CID:257273, ChEMBL:CHEMBL1974789, ZINC:ZINC000004900008

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Chemical structure information

SMILES:
O[C@@H]1CC(=C)[C@@H]2[C@](C1)(C)C[C@H]1[C@@H](C2)C(=C)C(=O)O1

InChI:
InChI=1S/C15H20O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12-,13+,15+/m1/s1

InChIKey:
OVIILQQKQPCQTF-JYKNGBAOSA-N

DeepSMILES:
O[C@@H]CC=C)[C@@H][C@]C6)C)C[C@H][C@@H]C6)C=C)C=O)O5

Functional groups:
C=C(C)C, C=C1CCOC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2CC3OC(=O)C(=C)C3CC12

Scaffold Graph/Node level:
CC1CCCC2CC3OC(O)C(C)C3CC12

Scaffold Graph level:
CC1CC2CC3CCCC(C)C3CC2C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Eudesmane sesquiterpenoids

NP-Likeness score: 3.479

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Chemical structure download