Summary

IMPPAT Phytochemical identifier: IMPHY000323

Phytochemical name: Unedoside

Synonymous chemical names:
unedoside

External chemical identifiers:
CID:102120031, ZINC:ZINC000255207567

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Chemical structure information

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

InChI:
InChI=1S/C14H20O9/c15-3-5-8(17)9(18)10(19)14(21-5)23-13-6-4(1-2-20-13)7(16)12-11(6)22-12/h1-2,4-19H,3H2/t4-,5-,6+,7+,8-,9+,10-,11-,12+,13+,14+/m1/s1

InChIKey:
DRXHHSWFGHCUGX-IMOIEGEGSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@H]O[C@H]3[C@H]6O))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC3OC3C2C(OC2CCCCO2)O1

Scaffold Graph/Node level:
C1CCC(OC2OCCC3CC4OC4C32)OC1

Scaffold Graph level:
C1CCC(CC2CCCC3CC4CC4C23)CC1

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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: 2.638

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Chemical structure download