Summary

IMPPAT Phytochemical identifier: IMPHY014955

Phytochemical name: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-D-mannopyranosyl)-beta-D-glucopyranoside

Synonymous chemical names:
isorhamnetin-3-rutinoside, isorhamnetin-3-rutinoside(narcissin)

External chemical identifiers:
CID:17751019, ZINC:ZINC000028816556, SureChEMBL:SCHEMBL1305418

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Chemical structure information

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

InChI:
InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16-,18-,19-,21+,22+,23+,24-,27+,28+/m1/s1

InChIKey:
UIDGLYUNOUKLBM-OPUWVCDQSA-N

DeepSMILES:
COcccccc6O))))cocccO)ccc6c=O)c%10O[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)))))))))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)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1

Scaffold Graph level:
CC1C2CCCCC2CC(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: 1.934

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Chemical structure download