Summary

IMPPAT Phytochemical identifier: IMPHY013443

Phytochemical name: Isorhamnetin 3-rutinoside-7-rhamnoside

Synonymous chemical names:
rutinoside-7-rhamnoside of isorhamnetin

External chemical identifiers:
CID:44259370

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Chemical structure information

SMILES:
COc1cc(ccc1O)c1oc2cc(O[C@@H]3OC(C)[C@@H]([C@@H](C3O)O)O)cc(c2c(=O)c1O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)[C@H](C(C1O)O)O)O

InChI:
InChI=1S/C34H42O20/c1-10-20(37)24(41)27(44)32(49-10)48-9-18-22(39)26(43)29(46)34(53-18)54-31-23(40)19-15(36)7-13(51-33-28(45)25(42)21(38)11(2)50-33)8-17(19)52-30(31)12-4-5-14(35)16(6-12)47-3/h4-8,10-11,18,20-22,24-29,32-39,41-46H,9H2,1-3H3/t10?,11?,18?,20-,21-,22+,24-,25-,26?,27?,28?,29?,32+,33-,34-/m0/s1

InChIKey:
VXNWHRNUCPQFIN-OBAONMSMSA-N

DeepSMILES:
COcccccc6O))))cocccO[C@@H]OCC)[C@@H][C@@H]C6O))O))O))))))ccc6c=O)c%10O[C@@H]OCCO[C@@H]OCC)[C@@H][C@@H]C6O))O))O)))))))[C@H]CC6O))O))O)))))))))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=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1

Scaffold Graph level:
CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1

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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: 1.572

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Chemical structure download