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(+)-Stepharine

PubChem CID: 193686

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Compound Synonyms (+)-Stepharine, (R)-stepharine, C18H19NO3, (8'aR)-2',3',8',8'a-Tetrahydro-5',6'-dimethoxyspiro[2,5-cyclohexadiene-1,7'(1'H)-cyclopenta[ij]isoquinoline]-4-one, (4R)-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one, (8a'R)-5',6'-dimethoxy-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one, AI3-34587, (4R)-10,11-dimethoxyspiro(5-azatricyclo(6.3.1.04,12)dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene)-1'-one, Spiro[2,5-cyclohexadiene-1,7'(1'H)-cyclopent[ij]isoquinolin]-4-one, 2',3',8',8'a-tetrahydro-5',6'-dimethoxy-, (R)-, CHEBI:132715, OGJKMZVUJJYWKO-CYBMUJFWSA-N, DTXSID301318439, HY-N9347, STL565073, AKOS037623292, MS-24266, CS-0159495
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 47.6
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2(CC1)CC1CCCC3CCCC2C31
Np Classifier Class Isoquinoline alkaloids
Deep Smiles COccOC))cccc6CC=CC=O)C=C6)))))C[C@H]5NCC9
Heavy Atom Count 22.0
Classyfire Class Proaporphines
Scaffold Graph Node Level OC1CCC2(CC1)CC1NCCC3CCCC2C31
Isotope Atom Count 0.0
Molecular Complexity 510.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (4R)-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Xlogp 2.1
Gsk 4 400 Rule True
Molecular Formula C18H19NO3
Scaffold Graph Node Bond Level O=C1C=CC2(C=C1)CC1NCCc3cccc2c31
Prediction Swissadme 1.0
Inchi Key OGJKMZVUJJYWKO-CYBMUJFWSA-N
Silicos It Class Moderately soluble
Fcsp3 0.3888888888888889
Logs -1.309
Rotatable Bond Count 2.0
Logd 1.204
Synonyms (+)-stepharine, (+)stepharine
Esol Class Soluble
Functional Groups CNC, O=C1C=CCC=C1, cOC
Compound Name (+)-Stepharine
Prediction Hob Swissadme 1.0
Exact Mass 297.136
Formal Charge 0.0
Monoisotopic Mass 297.136
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 297.3
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 -3.0575129818181814
Inchi InChI=1S/C18H19NO3/c1-21-14-9-11-5-8-19-13-10-18(6-3-12(20)4-7-18)16(15(11)13)17(14)22-2/h3-4,6-7,9,13,19H,5,8,10H2,1-2H3/t13-/m1/s1
Smiles COC1=C(C2=C3[C@@H](CC24C=CC(=O)C=C4)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