Summary

IMPPAT Phytochemical identifier: IMPHY014106

Phytochemical name: Tricin 7-(2''-rhamnosyl)-alpha-galacturonide

Synonymous chemical names:
tricin-7-(2"-rhamnosyl)-alpha-galacturonide, tricin-7-(2''-rhamnosyl)-α-galacturonide

External chemical identifiers:
CID:5491778

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Chemical structure information

SMILES:
COc1cc(cc(c1O)OC)c1cc(=O)c2c(o1)cc(cc2O)O[C@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O

InChI:
InChI=1S/C29H32O17/c1-9-19(32)21(34)24(37)28(42-9)46-26-23(36)22(35)25(27(38)39)45-29(26)43-11-6-12(30)18-13(31)8-14(44-15(18)7-11)10-4-16(40-2)20(33)17(5-10)41-3/h4-9,19,21-26,28-30,32-37H,1-3H3,(H,38,39)/t9-,19-,21+,22+,23-,24+,25-,26+,28-,29-/m0/s1

InChIKey:
CFWKEIXHBVWGIW-SNCHYJEASA-N

DeepSMILES:
COcccccc6O))OC))))ccc=O)cco6)cccc6O)))O[C@H]O[C@H]C=O)O))[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O

Functional groups:
CC(=O)O, 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=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: 1.819

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Chemical structure download