Summary

IMPPAT Phytochemical identifier: IMPHY008044

Phytochemical name: Isoaffinetin

Synonymous chemical names:
isoaffinetin

External chemical identifiers:
CID:44258239

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Chemical structure information

SMILES:
OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C21H20O12/c22-5-13-17(28)19(30)20(31)21(33-13)15-8(24)4-12-14(18(15)29)7(23)3-11(32-12)6-1-9(25)16(27)10(26)2-6/h1-4,13,17,19-22,24-31H,5H2/t13?,17-,19+,20?,21+/m1/s1

InChIKey:
YVQAFWXBYGHQPW-BPIQGPLOSA-N

DeepSMILES:
OCCO[C@H]C[C@H][C@@H]6O))O))O))ccO)cccc6O))c=O)cco6)cccO)ccc6)O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccc(C3CCCCO3)cc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCC(C3CCCCO3)CC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3)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: 2.013

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Chemical structure download