Summary

IMPPAT Phytochemical identifier: IMPHY013842

Phytochemical name: Hymenolin

Synonymous chemical names:
dihydroparthenin

External chemical identifiers:
CID:88590, ChEMBL:CHEMBL519097

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Chemical structure information

SMILES:
O=C1O[C@@H]2[C@H]([C@H]1C)CC[C@@H]([C@]1([C@@]2(C)C(=O)C=C1)O)C

InChI:
InChI=1S/C15H20O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-10,12,18H,4-5H2,1-3H3/t8-,9+,10-,12+,14-,15+/m0/s1

InChIKey:
OYBKYXUMZIXQDT-JWXRIFBJSA-N

DeepSMILES:
O=CO[C@@H][C@H][C@H]5C))CC[C@@H][C@][C@@]7C)C=O)C=C5))))O))C

Functional groups:
CO, COC(C)=O, O=C1C=CCC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCC3C=CC(=O)C3C2O1

Scaffold Graph/Node level:
OC1CC2CCCC3CCC(O)C3C2O1

Scaffold Graph level:
CC1CC2CCCC3CCC(C)C3C2C1

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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: Pseudoguaiane sesquiterpenoids

NP-Likeness score: 3.523

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Chemical structure download