Summary

IMPPAT Phytochemical identifier: IMPHY002544

Phytochemical name: Janerin

Synonymous chemical names:
janerin

External chemical identifiers:
CID:14021480, ChEMBL:CHEMBL485808, ZINC:ZINC000040943104

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Chemical structure information

SMILES:
OCC(=C)C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@@]1([C@H](C2)O)OC1

InChI:
InChI=1S/C19H22O7/c1-8-4-12(25-17(22)9(2)6-20)14-10(3)18(23)26-16(14)15-11(8)5-13(21)19(15)7-24-19/h11-16,20-21H,1-7H2/t11-,12-,13-,14+,15-,16-,19+/m0/s1

InChIKey:
HEJVISJCOQSDIH-URUZQALBSA-N

DeepSMILES:
OCC=C)C=O)O[C@H]CC=C)[C@H][C@@H][C@@H][C@@H]7C=C)C=O)O5)))))[C@@][C@H]C5)O))OC3

Functional groups:
C=C(C)C, C=C(C)C(=O)OC, C=C1CCOC1=O, CO, C[C@]1(C)CO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCC(=C)C1CCC3(CO3)C12

Scaffold Graph/Node level:
CC1CCC2C(C)C(O)OC2C2C1CCC21CO1

Scaffold Graph level:
CC1CC2C(CCC(C)C3CCC4(CC4)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: Guaiane sesquiterpenoids

NP-Likeness score: 3.744

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Chemical structure download