Summary

IMPPAT Phytochemical identifier: IMPHY007374

Phytochemical name: Vulgarin

Synonymous chemical names:
judaicin, vulgarin

External chemical identifiers:
CID:94253, ChEMBL:CHEMBL1422618, ChEBI:10024, ZINC:ZINC000003881676, MolPort-002-507-199

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Chemical structure information

SMILES:
C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1([C@@H]2[C@](C)(O)C=CC1=O)C

InChI:
InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3/t8-,9-,11-,12+,14-,15+/m0/s1

InChIKey:
NGPDZEACIWDCKX-WUDKWMPASA-N

DeepSMILES:
C[C@@H]C=O)O[C@H][C@H]5CC[C@@][C@@H]6[C@]C)O)C=CC6=O))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC3C(=O)C=CCC3C2O1

Scaffold Graph/Node level:
OC1CC2CCC3C(O)CCCC3C2O1

Scaffold Graph level:
CC1CC2CCC3C(C)CCCC3C2C1

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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: Eudesmane sesquiterpenoids

NP-Likeness score: 3.17

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Chemical structure download