Summary

IMPPAT Phytochemical identifier: IMPHY013305

Phytochemical name: Jusbetonin

Synonymous chemical names:
jusbetonin

External chemical identifiers:
CID:21576272, ZINC:ZINC000197204536

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cccc3c2[nH]c2c3nc3c(c2)cccc3)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H20N2O6/c24-9-15-18(25)19(26)20(27)21(29-15)28-14-7-3-5-11-16-13(23-17(11)14)8-10-4-1-2-6-12(10)22-16/h1-8,15,18-21,23-27H,9H2/t15-,18-,19+,20-,21-/m1/s1

InChIKey:
SRDJZKPJNJDIHB-CMWLGVBASA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6[nH]cc5nccc6)cccc6)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2nc3c(cc2c1)[nH]c1c(OC2CCCCO2)cccc13

Scaffold Graph/Node level:
C1CCC(OC2CCCC3C4NC5CCCCC5CC4NC23)OC1

Scaffold Graph level:
C1CCC(CC2CCCC3C4CC5CCCCC5CC4CC23)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Indoloquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carbazole alkaloids

NP-Likeness score: 1.064

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Chemical structure download