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Laurotetanine

PubChem CID: 31415

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Compound Synonyms Laurotetanine, Litsoeine, UNII-SDW3N623LN, SDW3N623LN, 128-76-7, NSC 106610, 1,2,10-Trimethoxy-6a-alpha-noraporphin-6-ol, DTXSID70904248, 6aalpha-Noraporphin-9-ol, 1,2,10-trimethoxy-, 4H-Dibenzo(de,g)quinolin-9-ol, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-, (S)-, 6a-alpha-NORAPORPHIN-9-OL, 1,2,10-TRIMETHOXY-, NSC-106610, (+)-Laurotetanine, (6AS)-5,6,6A,7-TETRAHYDRO-1,2,10-TRIMETHOXY-4H-DIBENZO(DE,G)QUINOLIN-9-OL, NSC 106610, Litsoeine, (+)-Laurotetanine, LAUROTETANINE [MI], SCHEMBL905065, CHEMBL464098, CHEBI:175176, DTXCID601333397, AKOS040747017, 1,2,10-trimethoxy-9-hydroxynoraporphine, HY-117616, CS-0066642, Q27289154, (6aS)-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol, 4H-Dibenzo[de,g]quinolin-9-ol, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-, (6aS)-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 60.0
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CC1CCCC3CCCC2C31
Np Classifier Class Aporphine alkaloids, Isoquinoline alkaloids
Deep Smiles COccOC))cccc6-cccOC))ccc6C[C@@H]%10NCC%14)))))))O
Heavy Atom Count 24.0
Classyfire Class Aporphines
Scaffold Graph Node Level C1CCC2C(C1)CC1NCCC3CCCC2C31
Isotope Atom Count 0.0
Molecular Complexity 447.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id O42275, P81908
Iupac Name (6aS)-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Xlogp 2.6
Gsk 4 400 Rule True
Molecular Formula C19H21NO4
Scaffold Graph Node Bond Level c1ccc2c(c1)CC1NCCc3cccc-2c31
Prediction Swissadme 1.0
Inchi Key GVVXPMORGFYVOO-ZDUSSCGKSA-N
Silicos It Class Moderately soluble
Fcsp3 0.3684210526315789
Logs -1.486
Rotatable Bond Count 3.0
Logd 2.63
Synonyms laurotetanine
Esol Class Soluble
Functional Groups CNC, cO, cOC
Compound Name Laurotetanine
Prediction Hob Swissadme 1.0
Exact Mass 327.147
Formal Charge 0.0
Monoisotopic Mass 327.147
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 327.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.667156
Inchi InChI=1S/C19H21NO4/c1-22-15-9-12-11(7-14(15)21)6-13-17-10(4-5-20-13)8-16(23-2)19(24-3)18(12)17/h7-9,13,20-21H,4-6H2,1-3H3/t13-/m0/s1
Smiles COC1=C(C2=C3[C@H](CC4=CC(=C(C=C42)OC)O)NCCC3=C1)OC
Nring 4.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Tyrosine alkaloids