Summary

IMPPAT Phytochemical identifier: IMPHY004999

Phytochemical name: Flavocommelin

Synonymous chemical names:
flavocommelin

External chemical identifiers:
CID:5317357, ZINC:ZINC000085506193

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)cc(c(c3O)[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C28H32O15/c1-39-14-7-15-18(22(34)19(14)27-25(37)23(35)20(32)16(8-29)42-27)12(31)6-13(41-15)10-2-4-11(5-3-10)40-28-26(38)24(36)21(33)17(9-30)43-28/h2-7,16-17,20-21,23-30,32-38H,8-9H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26-,27+,28-/m1/s1

InChIKey:
QLOUGKRWTZAXFE-JFECCKQBSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6))ccc=O)cco6)cccc6O))[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))OC))))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2ccc(C3CCCCO3)cc12

Scaffold Graph/Node level:
OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCC(C3CCCCO3)CC12

Scaffold Graph level:
CC1CC(C2CCC(CC3CCCCC3)CC2)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: 1.618

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Chemical structure download