Summary

IMPPAT Phytochemical identifier: IMPHY004742

Phytochemical name: Abrusin

Synonymous chemical names:
abrusin

External chemical identifiers:
CID:44258417

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Chemical structure information

SMILES:
OCC1O[C@H](C([C@H]([C@H]1O)O)O)c1c(OC)c(OC)c(c2c1oc(cc2=O)c1ccc(cc1)O)O

InChI:
InChI=1S/C23H24O11/c1-31-22-15(21-19(30)18(29)16(27)13(8-24)34-21)20-14(17(28)23(22)32-2)11(26)7-12(33-20)9-3-5-10(25)6-4-9/h3-7,13,16,18-19,21,24-25,27-30H,8H2,1-2H3/t13?,16-,18-,19?,21-/m0/s1

InChIKey:
ZVIIYPXWZIMUGT-QSFVIRHWSA-N

DeepSMILES:
OCCO[C@H]C[C@H][C@H]6O))O))O))ccOC))cOC))ccc6occc6=O)))cccccc6))O)))))))))O

Functional groups:
CO, COC, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCCO1

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1

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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: Flavones

NP-Likeness score: 1.833

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Chemical structure download