Summary

IMPPAT Phytochemical identifier: IMPHY007679

Phytochemical name: Bismurrayaquinone A

Synonymous chemical names:
bismurrayaquinone a

External chemical identifiers:
CID:10364815, ZINC:ZINC000085853404

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Chemical structure information

SMILES:
CC1=C(C2=C(C)C(=O)c3c(C2=O)[nH]c2c3cccc2)C(=O)c2c(C1=O)c1ccccc1[nH]2

InChI:
InChI=1S/C26H16N2O4/c1-11-17(25(31)21-19(23(11)29)13-7-3-5-9-15(13)27-21)18-12(2)24(30)20-14-8-4-6-10-16(14)28-22(20)26(18)32/h3-10,27-28H,1-2H3

InChIKey:
FKJFKIPTKQPIFB-UHFFFAOYSA-N

DeepSMILES:
CC=CC=CC)C=O)ccC6=O))[nH]cc5cccc6))))))))))))C=O)ccC6=O))cccccc6[nH]9

Functional groups:
CC1=C(C2=C(C)C(=O)ccC2=O)C(=O)ccC1=O, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C(C2=CC(=O)c3c([nH]c4ccccc34)C2=O)=CC(=O)c2c1[nH]c1ccccc21

Scaffold Graph/Node level:
OC1CC(C2CC(O)C3C4CCCCC4NC3C2O)C(O)C2NC3CCCCC3C12

Scaffold Graph level:
CC1CC(C2CC(C)C3C4CCCCC4CC3C2C)C(C)C2CC3CCCCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Carbazoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carbazole alkaloids

NP-Likeness score: 0.565

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Chemical structure download