Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004458

Phytochemical name: Scutellarein 7-neohesperidoside

Synonymous chemical names:
scutellarein 7-neohesperidoside, scutellarein-7-neohesperidoside

External chemical identifiers:
CID:CID_44258428

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccc(cc2)O)C([C@H]([C@@H]1O)O)O[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O

InChI:
InChI=1S/C27H30O15/c1-9-18(31)22(35)24(37)26(38-9)42-25-23(36)20(33)16(8-28)41-27(25)40-15-7-14-17(21(34)19(15)32)12(30)6-13(39-14)10-2-4-11(29)5-3-10/h2-7,9,16,18,20,22-29,31-37H,8H2,1H3/t9?,16?,18-,20+,22-,23-,24?,25?,26-,27+/m0/s1

InChIKey:
CEGDSBAORURRFV-YRFHSESJSA-N

DeepSMILES:
OCCO[C@@H]Occcoccc=O)c6cc%10O))O)))))cccccc6))O)))))))))))C[C@H][C@@H]6O))O))O[C@@H]OCC)[C@@H][C@@H]C6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc(OC3OCCCC3OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3OCCCC3OC3CCCCO3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3CC3CCCCC3)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: 2.135

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Chemical structure download