Summary

IMPPAT Phytochemical identifier: IMPHY013422

Phytochemical name: Fagovatin

Synonymous chemical names:
fagovatin

External chemical identifiers:
CID:44258331

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Chemical structure information

SMILES:
COc1cc2oc(cc(=O)c2c(c1[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)[C@H]([C@@H](C1O)O)O)O)c1ccc(cc1)O

InChI:
InChI=1S/C28H32O14/c1-10-20(31)23(34)26(37)28(40-10)39-9-17-21(32)24(35)25(36)27(42-17)19-15(38-2)8-16-18(22(19)33)13(30)7-14(41-16)11-3-5-12(29)6-4-11/h3-8,10,17,20-21,23-29,31-37H,9H2,1-2H3/t10?,17?,20-,21+,23-,24-,25?,26?,27-,28+/m0/s1

InChIKey:
ZBKDBLKCYAECJH-PVQAQGIGSA-N

DeepSMILES:
COcccoccc=O)c6cc%10[C@@H]OCCO[C@@H]OCC)[C@@H][C@@H]C6O))O))O)))))))[C@H][C@@H]C6O))O))O))))))O)))))cccccc6))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccc(C3CCCC(COC4CCCCO4)O3)cc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCC(C3CCCC(COC4CCCCO4)O3)CC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCC(C3CCCC(CCC4CCCCC4)C3)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: 1.912

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Chemical structure download