Summary

IMPPAT Phytochemical identifier: IMPHY000829

Phytochemical name: isorhamnetin 3-O-(6'-O-p-coumaroyl)-glucoside

Synonymous chemical names:
isorhamnetin-3-0-glucopyranoside

External chemical identifiers:
CID:44429737, ChEMBL:CHEMBL233903, ZINC:ZINC000028816567

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Chemical structure information

SMILES:
COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O)O

InChI:
InChI=1S/C31H28O14/c1-41-20-10-15(5-8-18(20)34)29-30(26(38)24-19(35)11-17(33)12-21(24)43-29)45-31-28(40)27(39)25(37)22(44-31)13-42-23(36)9-4-14-2-6-16(32)7-3-14/h2-12,22,25,27-28,31-35,37,39-40H,13H2,1H3/b9-4+/t22-,25-,27+,28-,31+/m1/s1

InChIKey:
TVMGLJJYKIHJNJ-SETHOQODSA-N

DeepSMILES:
COcccccc6O))))cocccO)ccc6c=O)c%10O[C@@H]O[C@H]COC=O)/C=C/cccccc6))O))))))))))[C@H][C@@H][C@H]6O))O))O)))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1CCCC(Oc2c(-c3ccccc3)oc3ccccc3c2=O)O1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CCCC(OC2C(O)C3CCCCC3OC2C2CCCCC2)O1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCCC(CC2C(C)C3CCCCC3CC2C2CCCCC2)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: 1.7

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Chemical structure download