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Methyl (6aR)-4,5,6a,7-tetrahydro-11-hydroxy-1,2,10-trimethoxy-6H-dibenzo[de,g]quinoline-6-carboxylate

PubChem CID: 5320994

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Compound Synonyms DTXSID201112828, 344928-15-0, Methyl (6aR)-4,5,6a,7-tetrahydro-11-hydroxy-1,2,10-trimethoxy-6H-dibenzo[de,g]quinoline-6-carboxylate
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 77.5
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CC1CCCC3CCCC2C31
Np Classifier Class Aporphine alkaloids, Isoquinoline alkaloids
Deep Smiles COC=O)NCCcc[C@H]6Ccccccc6-c%10ccc%14)OC)))OC)))))O))OC
Heavy Atom Count 28.0
Classyfire Class Aporphines
Scaffold Graph Node Level C1CCC2C(C1)CC1NCCC3CCCC2C31
Isotope Atom Count 0.0
Molecular Complexity 573.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name methyl (6aR)-11-hydroxy-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Xlogp 2.9
Gsk 4 400 Rule True
Molecular Formula C21H23NO6
Scaffold Graph Node Bond Level c1ccc2c(c1)CC1NCCc3cccc-2c31
Prediction Swissadme 1.0
Inchi Key JWSAYTXQWHOMHU-CYBMUJFWSA-N
Silicos It Class Moderately soluble
Fcsp3 0.3809523809523809
Logs -4.054
Rotatable Bond Count 4.0
Logd 2.997
Synonyms romucosine h
Esol Class Moderately soluble
Functional Groups COC(=O)N(C)C, cO, cOC
Compound Name Methyl (6aR)-4,5,6a,7-tetrahydro-11-hydroxy-1,2,10-trimethoxy-6H-dibenzo[de,g]quinoline-6-carboxylate
Prediction Hob Swissadme 1.0
Exact Mass 385.153
Formal Charge 0.0
Monoisotopic Mass 385.153
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 385.4
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 -4.050022057142858
Inchi InChI=1S/C21H23NO6/c1-25-14-6-5-11-9-13-16-12(7-8-22(13)21(24)28-4)10-15(26-2)20(27-3)18(16)17(11)19(14)23/h5-6,10,13,23H,7-9H2,1-4H3/t13-/m1/s1
Smiles COC1=C(C2=C(C[C@@H]3C4=C2C(=C(C=C4CCN3C(=O)OC)OC)OC)C=C1)O
Nring 2.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Tyrosine alkaloids