Summary

IMPPAT Phytochemical identifier: IMPHY004462

Phytochemical name: Undulatoside A

Synonymous chemical names:
staphylin, undulatoside a, undulatosides a

External chemical identifiers:
CID:5321494, ChEMBL:CHEMBL2087913, ZINC:ZINC000031156069, SureChEMBL:SCHEMBL20678163, MolPort-001-740-521

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C16H18O9/c1-6-2-8(18)12-9(19)3-7(4-10(12)23-6)24-16-15(22)14(21)13(20)11(5-17)25-16/h2-4,11,13-17,19-22H,5H2,1H3/t11-,13-,14+,15-,16-/m1/s1

InChIKey:
BYYDEEAJCDGLER-YMILTQATSA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))C)))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, c=O, cO, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccoc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1CCOC2CC(OC3CCCCO3)CCC12

Scaffold Graph level:
CC1CCCC2CC(CC3CCCCC3)CCC12

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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: Polyketides

NP Classifier Superclass: Chromanes

NP Classifier Class: Chromones

NP-Likeness score: 2.266

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Chemical structure download