Summary

IMPPAT Phytochemical identifier: IMPHY013139

Phytochemical name: 11,13-Dihydroivalin

Synonymous chemical names:
11,13-dihydroivalin

External chemical identifiers:
CID:13944074, ChEMBL:CHEMBL2332646, ZINC:ZINC000095589870, MolPort-035-706-562

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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@@H](C(=O)O1)C

InChI:
InChI=1S/C15H22O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h9-13,16H,1,4-7H2,2-3H3/t9-,10-,11+,12-,13+,15+/m0/s1

InChIKey:
FPEGOJNBPHXMRU-GGZSWOCBSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2CC3OC(=O)CC3CC12

Scaffold Graph/Node level:
CC1CCCC2CC3OC(O)CC3CC12

Scaffold Graph level:
CC1CC2CC3CCCC(C)C3CC2C1

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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: 3.184

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Chemical structure download