Summary

IMPPAT Phytochemical identifier: IMPHY003036

Phytochemical name: Monospermoside

Synonymous chemical names:
3-β-d-glucoside(monospermoside), monospermoside

External chemical identifiers:
CID:42607524, ZINC:ZINC000059772619

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(/C=C/C(=O)c3ccc(cc3O)O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H22O10/c22-9-17-18(27)19(28)20(29)21(31-17)30-16-7-10(2-6-14(16)25)1-5-13(24)12-4-3-11(23)8-15(12)26/h1-8,17-23,25-29H,9H2/b5-1+/t17-,18-,19+,20-,21-/m1/s1

InChIKey:
RHWJRXHBNYDTON-RWGOFXMDSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occc/C=C/C=O)cccccc6O)))O))))))))ccc6O))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1cccc(OC2CCCCO2)c1)c1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCC(OC2CCCCO2)C1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCC(CC2CCCCC2)C1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 1.747

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Chemical structure download