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Sophoranol

PubChem CID: 12442899

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Compound Synonyms Sophoranol, 3411-37-8, (+)-Sophoranol, 5-Hydroxymatrine, (7AR,13aR,13bR,13cR)-dodecahydro-7a-hydroxy-1H,5H,10H-dipyrido[2,1-f:3 inverted exclamation marka,2 inverted exclamation marka,1 inverted exclamation marka-ij][1,6]naphthyridin-10-one, SCHEMBL564487, CHEMBL3590537, CHEBI:80905, AKOS040760715, FS-8019, DA-58004, HY-126033, CS-0090291, C17069, Q27151403, (1R,2R,9R,17R)-9-hydroxy-7,13-diazatetracyclo[7.7.1.0?,?.0??,??]heptadecan-6-one, (1R,2R,9R,17R)-9-hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one, 5-Hydroxy-matridin-15-one, Sophoranol, (+)-5a-Hydroxymatrine, (+)-Sophoranol, [7aR-(7aa,13ass,13ba,13ca)]-Dodecahydro-7a-hydroxy-1H,5H,10H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 43.8
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCCC2C1CC1CCCC3CCCC2C31
Np Classifier Class Quinolizidine alkaloids
Deep Smiles O=CCCC[C@H]N6C[C@]O)CCCN[C@@H]6[C@@H]%10CCC6
Heavy Atom Count 19.0
Classyfire Class Lupin alkaloids
Scaffold Graph Node Level OC1CCCC2C3CCCN4CCCC(CN12)C34
Classyfire Subclass Matrine alkaloids
Isotope Atom Count 0.0
Molecular Complexity 400.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id n.a.
Iupac Name (1R,2R,9R,17R)-9-hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Xlogp 0.5
Gsk 4 400 Rule True
Molecular Formula C15H24N2O2
Scaffold Graph Node Bond Level O=C1CCCC2C3CCCN4CCCC(CN12)C34
Prediction Swissadme 0.0
Inchi Key VQYBAEAOOJBSTR-QHSBEEBCSA-N
Silicos It Class Soluble
Fcsp3 0.9333333333333332
Logs -1.993
Rotatable Bond Count 0.0
Logd 0.99
Synonyms sophoranol
Esol Class Very soluble
Functional Groups CC(=O)N(C)C, CN(C)C, CO
Compound Name Sophoranol
Prediction Hob Swissadme 0.0
Exact Mass 264.184
Formal Charge 0.0
Monoisotopic Mass 264.184
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 264.36
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -1.8066877999999997
Inchi InChI=1S/C15H24N2O2/c18-13-6-1-5-12-11-4-2-8-16-9-3-7-15(19,14(11)16)10-17(12)13/h11-12,14,19H,1-10H2/t11-,12-,14-,15-/m1/s1
Smiles C1C[C@@H]2[C@H]3CCCN4[C@H]3[C@@](CCC4)(CN2C(=O)C1)O
Nring 4.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Lysine alkaloids