Summary

IMPPAT Phytochemical identifier: IMPHY014333

Phytochemical name: Nb-Demethylalstophylline Oxindole

Synonymous chemical names:
nb-demethylalstophylline oxindole

External chemical identifiers:
CID:15287083, ChEMBL:CHEMBL2332142, ZINC:ZINC000095586733

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Chemical structure information

SMILES:
COc1ccc2c(c1)N(C)C(=O)[C@]12C[C@@H]2N[C@H]1C[C@@H]1[C@H]2COC=C1C(=O)C

InChI:
InChI=1S/C21H24N2O4/c1-11(24)14-9-27-10-15-13(14)7-19-21(8-17(15)22-19)16-5-4-12(26-3)6-18(16)23(2)20(21)25/h4-6,9,13,15,17,19,22H,7-8,10H2,1-3H3/t13-,15+,17-,19-,21-/m0/s1

InChIKey:
SIRGNISPBNTBGI-WSPVJSELSA-N

DeepSMILES:
COcccccc6)NC)C=O)[C@@]5C[C@@H]N[C@H]5C[C@@H][C@H]6COC=C6C=O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Nc2ccccc2C12CC1NC2CC2C=COCC21

Scaffold Graph/Node level:
OC1NC2CCCCC2C12CC1NC2CC2CCOCC21

Scaffold Graph level:
CC1CC2CCCCC2C12CC1CC2CC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: 2.004

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Chemical structure download