Summary

IMPPAT Phytochemical identifier: IMPHY005808

Phytochemical name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R)-4-hydroxy-4-(hydroxymethyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxychromen-4-one

Synonymous chemical names:
graveobioside b

External chemical identifiers:
CID:21550353

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@@H](OCC2(O)CO)Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@@H]([C@@H]1O)O)O

InChI:
InChI=1S/C26H28O15/c27-7-18-20(33)21(34)22(35)24(40-18)41-23-25(37-9-26(23,36)8-28)38-11-4-14(31)19-15(32)6-16(39-17(19)5-11)10-1-2-12(29)13(30)3-10/h1-6,18,20-25,27-31,33-36H,7-9H2/t18-,20-,21-,22-,23+,24+,25+,26?/m1/s1

InChIKey:
QQRQQTAVILSCDC-LYCYVPRTSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H][C@@H]OCC5O)CO)))))OcccO)ccc6)occc6=O)))cccccc6)O))O))))))))))))))))[C@@H][C@@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc(OC3OCCC3OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3OCCC3OC3CCCCO3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCC3CC3CCCCC3)CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 2.047

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Chemical structure download