Summary

IMPPAT Phytochemical identifier: IMPHY013717

Phytochemical name: Citbismine A

Synonymous chemical names:
citbismine a

External chemical identifiers:
CID:131753020

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Chemical structure information

SMILES:
COc1cc2[nH]c3c(OC)c(OC)ccc3c(=O)c2c(c1C1c2c(OC1C(O)(C)C)cc(c1c2n(C)c2c(c1=O)cccc2O)O)O

InChI:
InChI=1S/C35H32N2O10/c1-35(2,43)34-26(24-21(47-34)13-18(39)23-29(24)37(3)28-15(31(23)41)8-7-9-17(28)38)25-20(45-5)12-16-22(32(25)42)30(40)14-10-11-19(44-4)33(46-6)27(14)36-16/h7-13,26,34,38-39,42-43H,1-6H3,(H,36,40)

InChIKey:
FTTSBKFANOKIKQ-UHFFFAOYSA-N

DeepSMILES:
COccc[nH]ccOC))cOC))ccc6c=O)c%10cc%14CccOC5CO)C)C))))cccc6nC)ccc6=O))cccc6O))))))))))O)))))))O

Functional groups:
CO, c=O, cO, cOC, c[nH]c, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2[nH]c2ccc(C3COc4ccc5c(=O)c6ccccc6[nH]c5c43)cc12

Scaffold Graph/Node level:
OC1C2CCCCC2NC2CCC(C3COC4CCC5C(O)C6CCCCC6NC5C43)CC21

Scaffold Graph level:
CC1C2CCCCC2CC2CCC(C3CCC4CCC5C(C)C6CCCCC6CC5C43)CC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Benzoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Acridone alkaloids

NP-Likeness score: 1.318

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Chemical structure download