Summary

IMPPAT Phytochemical identifier: IMPHY010843

Phytochemical name: Isoivaxillin

Synonymous chemical names:
isoivaxillin

External chemical identifiers:
CID:13992470

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Chemical structure information

SMILES:
O=C1O[C@@H]2[C@@H]([C@H]1C)C[C@H]1O[C@]1(C)CC[C@H]1[C@](C2)(C)O1

InChI:
InChI=1S/C15H22O4/c1-8-9-6-12-14(2,19-12)5-4-11-15(3,18-11)7-10(9)17-13(8)16/h8-12H,4-7H2,1-3H3/t8-,9-,10+,11+,12-,14-,15-/m1/s1

InChIKey:
NEDIZKCLFIUESJ-OLTWEKASSA-N

DeepSMILES:
O=CO[C@@H][C@@H][C@H]5C))C[C@H]O[C@]3C)CC[C@H][C@]C%11)C)O3

Functional groups:
COC(C)=O, C[C@@H]1O[C@@]1(C)C, C[C@H]1O[C@@]1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CC3OC3CCC3OC3CC2O1

Scaffold Graph/Node level:
OC1CC2CC3OC3CCC3OC3CC2O1

Scaffold Graph level:
CC1CC2CC3CC3CCC3CC3CC2C1

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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: Germacrane sesquiterpenoids

NP-Likeness score: 3.143

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Chemical structure download