Summary

IMPPAT Phytochemical identifier: IMPHY010607

Phytochemical name: Rutarin

Synonymous chemical names:
campesenin, rutarin

External chemical identifiers:
CID:442149, ChEBI:69039, ZINC:ZINC000004098003, FDASRS:NBL6IC1992, MolPort-001-741-093

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c3O[C@@H](Cc3cc3c2oc(=O)cc3)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C20H24O10/c1-20(2,26)11-6-9-5-8-3-4-12(22)29-16(8)18(17(9)28-11)30-19-15(25)14(24)13(23)10(7-21)27-19/h3-5,10-11,13-15,19,21,23-26H,6-7H2,1-2H3/t10-,11+,13-,14+,15-,19+/m1/s1

InChIKey:
JWWFVRMFYKPZNE-VVIWCBLHSA-N

DeepSMILES:
OC[C@H]O[C@@H]OccO[C@@H]Cc5ccc9oc=O)cc6)))))))))CO)C)C)))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3c(c(OC4CCCCO4)c2o1)OCC3

Scaffold Graph/Node level:
OC1CCC2CC3CCOC3C(OC3CCCCO3)C2O1

Scaffold Graph level:
CC1CCC2CC3CCCC3C(CC3CCCCC3)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Coumarin glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins

NP-Likeness score: 2.499

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Chemical structure download