Summary

IMPPAT Phytochemical identifier: IMPHY004105

Phytochemical name: Dihydrohelenalin

Synonymous chemical names:
11,13-dihydrohelenalin, dihydrohelenalin

External chemical identifiers:
CID:3032910

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Chemical structure information

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

InChI:
InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7-10,12-13,17H,6H2,1-3H3/t7-,8-,9-,10+,12+,13-,15-/m0/s1

InChIKey:
ICKWITMQEROMDG-MIYBGKPYSA-N

DeepSMILES:
C[C@@H]C=O)O[C@H][C@@H]5[C@H]O)[C@]C)C=O)C=C[C@H]5[C@H]C%10)C

Functional groups:
CC(=O)OC, CO, O=C1C=CCC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CC3C(=O)C=CC3CCC2O1

Scaffold Graph/Node level:
OC1CC2CC3C(O)CCC3CCC2O1

Scaffold Graph level:
CC1CC2CCC3CCC(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: Pseudoguaiane sesquiterpenoids

NP-Likeness score: 3.469

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Chemical structure download