Summary

IMPPAT Phytochemical identifier: IMPHY001336

Phytochemical name: Geniposidic acid

Synonymous chemical names:
geniposidic acid

External chemical identifiers:
CID:443354, ChEMBL:CHEMBL460031, ChEBI:5301, ZINC:ZINC000004102166, SureChEMBL:SCHEMBL227010, MolPort-005-945-863

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=CC3)CO)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1

InChIKey:
ZJDOESGVOWAULF-OGJQONSISA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=CC5))CO)))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC=C(C)C, CO, CO[C@H](C)O[C@H]1CCC(C(=O)O)=CO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C(C=COC2OC2CCCCO2)C1

Scaffold Graph/Node level:
C1CCC(OC2OCCC3CCCC32)OC1

Scaffold Graph level:
C1CCC(CC2CCCC3CCCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.922

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Chemical structure download