Summary

IMPPAT Phytochemical identifier: IMPHY010615

Phytochemical name: Hymenin

Synonymous chemical names:
hymenin, parthenicin, parthenin, parthenin (parthenecin)

External chemical identifiers:
CID:10499, ChEMBL:CHEMBL312004

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Chemical structure information

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

InChI:
InChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3/t8-,10-,12+,14-,15-/m0/s1

InChIKey:
LLQCRTZROWMVOL-DYDIJXKYSA-N

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

Functional groups:
C=C1CCOC1=O, CO, O=C1C=CCC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCCC1C=CC(=O)C12

Scaffold Graph/Node level:
CC1C(O)OC2C1CCCC1CCC(O)C12

Scaffold Graph level:
CC1CC2C(CCCC3CCC(C)C32)C1C

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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: 3.813

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Chemical structure download