Summary

IMPPAT Phytochemical identifier: IMPHY014610

Phytochemical name: 7-[(6-O-alpha-L-Rhamnopyranosyl-beta-D-glucopyranosyl)oxy]-4',5-dihydroxy-6-methoxyflavone

Synonymous chemical names:
hispidulin-7-o-neohesperidoside

External chemical identifiers:
CID:102004832, MolPort-044-754-084

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Chemical structure information

SMILES:
COc1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O

InChI:
InChI=1S/C28H32O15/c1-10-19(31)22(34)24(36)27(40-10)39-9-17-20(32)23(35)25(37)28(43-17)42-16-8-15-18(21(33)26(16)38-2)13(30)7-14(41-15)11-3-5-12(29)6-4-11/h3-8,10,17,19-20,22-25,27-29,31-37H,9H2,1-2H3/t10-,17+,19-,20+,22+,23-,24+,25+,27+,28+/m0/s1

InChIKey:
HZJDPVVMWCISAC-RDJJTCITSA-N

DeepSMILES:
COccO[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))cccc6O))c=O)cco6)cccccc6))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12

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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: 1.863

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Chemical structure download