Summary

IMPPAT Phytochemical identifier: IMPHY008357

Phytochemical name: Javacarboline

Synonymous chemical names:
javacarboline

External chemical identifiers:
CID:10403730

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Chemical structure information

SMILES:
CCc1c(C)c[n+]2c(-c3[nH]c4c(c3CC2C(=O)O)cccc4)c1C

InChI:
InChI=1S/C20H20N2O2/c1-4-13-11(2)10-22-17(20(23)24)9-15-14-7-5-6-8-16(14)21-18(15)19(22)12(13)3/h5-8,10,17H,4,9H2,1-3H3,(H,23,24)/p+1

InChIKey:
QBLWCDAQUPVYLI-UHFFFAOYSA-O

DeepSMILES:
CCccC)c[n+]c-c[nH]ccc5CC9C=O)O)))))cccc6))))))))c6C

Functional groups:
CC(=O)O, c[n+](c)C, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc[n+]2c(c1)-c1[nH]c3ccccc3c1CC2

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C2CCN2CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CC1C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Pyridoindoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 0.465

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Chemical structure download