Summary

IMPPAT Phytochemical identifier: IMPHY014621

Phytochemical name: Angeflorin

Synonymous chemical names:
angeflorin

External chemical identifiers:
CID:124462767, ZINC:ZINC000059737294

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c(OC)cc3c(c2O)c(=O)cc(o3)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C23H24O11/c1-30-11-5-3-10(4-6-11)13-7-12(25)17-14(32-13)8-15(31-2)22(19(17)27)34-23-21(29)20(28)18(26)16(9-24)33-23/h3-8,16,18,20-21,23-24,26-29H,9H2,1-2H3/t16-,18-,20+,21-,23+/m1/s1

InChIKey:
ROLSKYQOJWBOTN-RWMNSCGUSA-N

DeepSMILES:
OC[C@H]O[C@@H]OccOC))cccc6O))c=O)cco6)cccccc6))OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccc(OC3CCCCO3)cc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCC(OC3CCCCO3)CC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCC(CC3CCCCC3)CC12

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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: 1.626

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Chemical structure download