Summary

IMPPAT Phytochemical identifier: IMPHY002478

Phytochemical name: Rubranine

Synonymous chemical names:
rubranine

External chemical identifiers:
CID:42607681, ZINC:ZINC000102943708

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Chemical structure information

SMILES:
O=C(c1c(O)cc2c3c1OC(C)(C)[C@@H]1[C@@H]3C[C@@](O2)(C)CC1)/C=C/c1ccccc1

InChI:
InChI=1S/C25H26O4/c1-24(2)17-11-12-25(3)14-16(17)21-20(28-25)13-19(27)22(23(21)29-24)18(26)10-9-15-7-5-4-6-8-15/h4-10,13,16-17,27H,11-12,14H2,1-3H3/b10-9+/t16-,17-,25+/m0/s1

InChIKey:
JBBGZRUAGCHOGS-PLZINWHGSA-N

DeepSMILES:
O=CccO)cccc6OCC)C)[C@@H][C@@H]6C[C@@]O%10)C)CC6))))))))))))))/C=C/cccccc6

Functional groups:
c/C=C/C(c)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccc2c3c1OCC1CCC(CC31)O2

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCC2OC3CCC4COC1C2C4C3

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCC2CC3CCC4CCC1C2C4C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Linear 1,3-diarylpropanoids

ClassyFire Subclass: Chalcones and dihydrochalcones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 2.05

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Chemical structure download