Summary

IMPPAT Phytochemical identifier: IMPHY000726

Phytochemical name: Gardoside

Synonymous chemical names:
gardoside

External chemical identifiers:
CID:46173850, ChEMBL:CHEMBL3622810, ChEBI:80827, ZINC:ZINC000056874298

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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(=C)[C@H](C3)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C16H22O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4,6,8-13,15-21H,1-3H2,(H,22,23)/t6-,8+,9-,10-,11-,12+,13-,15+,16+/m1/s1

InChIKey:
JSKCJJNYSGWZDU-RQJSCMEKSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=C)[C@H]C5)O)))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
C=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:
C=C1CCC2C=COC(OC3CCCCO3)C12

Scaffold Graph/Node level:
CC1CCC2CCOC(OC3CCCCO3)C12

Scaffold Graph level:
CC1CCC2CCCC(CC3CCCCC3)C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 3.006

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Chemical structure download