Summary

IMPPAT Phytochemical identifier: IMPHY010539

Phytochemical name: Novacine

Synonymous chemical names:
novacine, novacine (n-methyl-pseudobrucine)

External chemical identifiers:
CID:12314414, ChEMBL:CHEMBL2164627, ChEBI:132669, ZINC:ZINC000044602305

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Chemical structure information

SMILES:
COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN(C)CC2=CCO[C@H]([C@@H]3[C@H]2CC4=O)CC1=O

InChI:
InChI=1S/C24H28N2O5/c1-25-6-5-24-15-9-17(29-2)18(30-3)10-16(15)26-21(28)11-19-22(23(24)26)14(8-20(24)27)13(12-25)4-7-31-19/h4,9-10,14,19,22-23H,5-8,11-12H2,1-3H3/t14-,19-,22-,23-,24+/m0/s1

InChIKey:
POLBLONFVZXVPI-SVFVWZOVSA-N

DeepSMILES:
COcccccc6OC))))N[C@@H][C@]5CCNC)CC=CCO[C@H][C@@H]%12[C@H]7CC%14=O)))))CC%14=O

Functional groups:
CC(C)=O, CC=C(C)C, CN(C)C, COC, cN(C)C(C)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2OCC=C3CNCCC45C(=O)CC3C2C4N1c1ccccc15

Scaffold Graph/Node level:
OC1CC2OCCC3CNCCC45C(O)CC3C2C4N1C1CCCCC15

Scaffold Graph level:
CC1CC2CCCC3CCCCC45C(C)CC3C2C4C1C1CCCCC15

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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: Aspidosperma-Iboga hybrid type (Vinca alkaloids), Strychnos type

NP-Likeness score: 2.272

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Chemical structure download