Summary

IMPPAT Phytochemical identifier: IMPHY013418

Phytochemical name: Tricin 7-rutinoside

Synonymous chemical names:
tricin 7-rutinoside, tricin-7-rutinoside

External chemical identifiers:
CID:44258273, ChEBI:168402

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Chemical structure information

SMILES:
COc1cc(cc(c1O)OC)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)[C@H]([C@@H](C1O)O)O

InChI:
InChI=1S/C29H34O16/c1-10-21(32)24(35)26(37)28(42-10)41-9-19-23(34)25(36)27(38)29(45-19)43-12-6-13(30)20-14(31)8-15(44-16(20)7-12)11-4-17(39-2)22(33)18(5-11)40-3/h4-8,10,19,21,23-30,32-38H,9H2,1-3H3/t10?,19?,21-,23+,24-,25-,26?,27?,28+,29+/m0/s1

InChIKey:
XQKBGHNKHIYCQA-DMYIILCWSA-N

DeepSMILES:
COcccccc6O))OC))))ccc=O)cco6)cccc6O)))O[C@@H]OCCO[C@@H]OCC)[C@@H][C@@H]C6O))O))O)))))))[C@H][C@@H]C6O))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=c1cc(-c2ccccc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)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: 1.749

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Chemical structure download