Summary

IMPPAT Phytochemical identifier: IMPHY009163

Phytochemical name: Ruine

Synonymous chemical names:
ruine

External chemical identifiers:
CID:11972453, ZINC:ZINC000137749154

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c(OC)ccc3c2[nH]c2c3ccnc2C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C19H22N2O7/c1-8-13-10(5-6-20-8)9-3-4-11(26-2)18(14(9)21-13)28-19-17(25)16(24)15(23)12(7-22)27-19/h3-6,12,15-17,19,21-25H,7H2,1-2H3/t12-,15-,16+,17-,19+/m1/s1

InChIKey:
DCCRHRRPKQISNG-ZIIYPAMZSA-N

DeepSMILES:
OC[C@H]O[C@@H]OccOC))cccc6[nH]cc5ccnc6C)))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, cOC, cO[C@@H](C)OC, c[nH]c, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc(OC2CCCCO2)c2[nH]c3cnccc3c2c1

Scaffold Graph/Node level:
C1CCC(OC2CCCC3C4CCNCC4NC23)OC1

Scaffold Graph level:
C1CCC(CC2CCCC3C4CCCCC4CC23)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 1.564

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Chemical structure download