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5-Methoxycanthin-6-one

PubChem CID: 259218

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Compound Synonyms 5-Methoxycanthin-6-one, 15071-56-4, 5-Methoxycanthinone, 5-Methoxy-Canthin-6-one, UNII-VVM1A8LM35, VVM1A8LM35, 6H-Indolo[3,2,1-de][1,5]naphthyridin-6-one, 5-methoxy-, METHOXYCANTHIN-6-ONE,5-, NSC88929, 3-methoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one, Canthin-6-one, 5-methoxy-, 5-Methoxy-6H-indolo(3,2,1-de)(1,5)naphthyridin-6-one, 5-Methoxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-one, 6H-Indolo(3,2,1-de)(1,5)naphthyridin-6-one, 5-methoxy-, NSC 88929, NSC-88929, Methoxycanthinone, 5-, CHEMBL508649, DTXSID6074544, SCHEMBL12762810, CHEBI:174289, TXEFUSAHPIYZHD-UHFFFAOYSA-N, HY-N9194, QAA07156, BDBM50067500, AKOS040761180, DA-70231, PD130606, NS00125538, Q27292037, 5-Methoxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-one, 9CI, 3-methoxy-1,6-diazatetracyclo[7.6.1.0?,??.0??,??]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-2-one, 3-methoxy-1,6-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 44.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CCCC3C4CCCCC4C1C23
Np Classifier Class Carboline alkaloids
Deep Smiles COcccncccc6nc%10=O))cccccc96
Heavy Atom Count 19.0
Classyfire Class Indolonaphthyridine alkaloids
Scaffold Graph Node Level OC1CCC2NCCC3C4CCCCC4N1C23
Isotope Atom Count 0.0
Molecular Complexity 434.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a., P18031, P17706, P51452, P29350, Q06124
Iupac Name 3-methoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
Prediction Hob 1.0
Class Indolonaphthyridine alkaloids
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Target Id NPT178
Xlogp 2.6
Superclass Alkaloids and derivatives
Gsk 4 400 Rule True
Molecular Formula C15H10N2O2
Scaffold Graph Node Bond Level O=c1ccc2nccc3c4ccccc4n1c23
Prediction Swissadme 0.0
Inchi Key TXEFUSAHPIYZHD-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.0666666666666666
Logs -3.789
Rotatable Bond Count 1.0
State Solid
Logd 3.07
Synonyms 5-Methoxy-6H-indolo(3,2,1-de)(1,5)naphthyridin-6-one, 5-Methoxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-one, 5-Methoxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-one, 9ci, 5-Methoxy-canthin-6-one, 5-Methoxycanthin-6-one, 5-methoxycanthin-6-one
Esol Class Soluble
Functional Groups c=O, cOC, cn(c)c, cnc
Compound Name 5-Methoxycanthin-6-one
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 250.074
Formal Charge 0.0
Monoisotopic Mass 250.074
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 250.25
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -4.645151294736842
Inchi InChI=1S/C15H10N2O2/c1-19-13-8-11-14-10(6-7-16-11)9-4-2-3-5-12(9)17(14)15(13)18/h2-8H,1H3
Smiles COC1=CC2=NC=CC3=C2N(C1=O)C4=CC=CC=C34
Nring 4.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Indolonaphthyridine alkaloids
Np Classifier Superclass Tryptophan alkaloids