Summary

IMPPAT Phytochemical identifier: IMPHY010512

Phytochemical name: 2,3,11,13-Tetrahydrohelenalin

Synonymous chemical names:
tetrahydrohelenalin

External chemical identifiers:
CID:21723763, ChEMBL:CHEMBL1170900

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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)CC[C@H]1[C@@H](C2)C

InChI:
InChI=1S/C15H22O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7-10,12-13,17H,4-6H2,1-3H3/t7-,8+,9+,10-,12-,13+,15+/m1/s1

InChIKey:
LWZYMGJOEZRREO-ZIXXKTFOSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CC3C(=O)CCC3CCC2O1

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: 3.146

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Chemical structure download