Summary

IMPPAT Phytochemical identifier: IMPHY010546

Phytochemical name: 3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid

Synonymous chemical names:
rutarensin

External chemical identifiers:
CID:14463052

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Chemical structure information

SMILES:
COc1cc2cc(Oc3ccc4c(c3)oc(=O)cc4)c(=O)oc2cc1O[C@@H]1O[C@H](COC(=O)CC(CC(=O)O)(O)C)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C31H30O16/c1-31(40,11-23(32)33)12-25(35)42-13-22-26(36)27(37)28(38)30(47-22)46-20-10-18-15(7-19(20)41-2)8-21(29(39)45-18)43-16-5-3-14-4-6-24(34)44-17(14)9-16/h3-10,22,26-28,30,36-38,40H,11-13H2,1-2H3,(H,32,33)/t22-,26-,27+,28-,30-,31?/m1/s1

InChIKey:
ZTLZGWDERZVHNS-AEJCFSGASA-N

DeepSMILES:
COcccccOcccccc6)oc=O)cc6))))))))))c=O)oc6cc%10O[C@@H]O[C@H]COC=O)CCCC=O)O)))O)C))))))[C@H][C@@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc(Oc3cc4ccc(OC5CCCCO5)cc4oc3=O)cc2o1

Scaffold Graph/Node level:
OC1CCC2CCC(OC3CC4CCC(OC5CCCCO5)CC4OC3O)CC2O1

Scaffold Graph level:
CC1CCC2CCC(CC3CC4CCC(CC5CCCCC5)CC4CC3C)CC2C1

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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: Simple coumarins

NP-Likeness score: 1.335

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Chemical structure download