Summary

IMPPAT Phytochemical identifier: IMPHY002932

Phytochemical name: Isorhamnetin-3-O-neohesperidoside

Synonymous chemical names:
isorhamnetin-3-o-neohesperidoside

External chemical identifiers:
CID:24204448

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Chemical structure information

SMILES:
OCC1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)OC)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O

InChI:
InChI=1S/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-14(39-2)12(31)5-10/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3

InChIKey:
HDBLGMREZKSBMK-UHFFFAOYSA-N

DeepSMILES:
OCCOCOccoccc6=O))cO)ccc6)O)))))))cccccc6)O))OC)))))))))CCC6O))O))OCOCC)CCC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1OCCCC1OC1CCCCO1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1CC1CCCCC1

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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: Flavonols

NP-Likeness score: 2.141

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Chemical structure download