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O-Nornuciferine

PubChem CID: 197017

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Compound Synonyms O-Nornuciferine, N-Methylasimilobine, 3153-55-7, (-)-Nornuciferine, Asimilobine, N-methyl-, (6aR)-1-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol, ORTHO-NORNUCIFERINE, 4H-Dibenzo(de,g)quinolin-2-ol, 5,6,6a,7-tetrahydro-1-methoxy-6-methyl-, (R)-, 4H-Dibenzo[de,g]quinolin-2-ol, 5,6,6a,7-tetrahydro-1-methoxy-6-methyl-, (6aR)-, CCRIS 3808, O-demethyl nuciferine, 6a-beta-Aporphin-2-ol, 1-methoxy-, Methylasimilobine, (R)-1-Methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol, 6a.beta.-Aporphin-2-ol, 1-methoxy-, 4H-Dibenzo[de,g]quinolin-2-ol, 5,6,6a,7-tetrahydro-1-methoxy-6-methyl-, (R)-, Nornuciferine, (-)-, CHEMBL2316499, DTXSID10953513, AKXOIHNFHOEPHN-CQSZACIVSA-N, 2D75P3S5Q6, HY-N7511, AKOS040760144, DA-66344, MS-23997, CS-0131116, NS00094128, D85014, (6aR)-5,6,6a,7-Tetrahydro-1-methoxy-6-methyl-4H-dibenzo[de,g]quinolin-2-ol, (9R)-16-METHOXY-10-METHYL-10-AZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADECA-1(16),2,4,6,13(17),14-HEXAEN-15-OL
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 32.7
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 COccO)cccc6-cccccc6C[C@H]%10NCC%14))C
Heavy Atom Count 21.0
Classyfire Class Aporphines
Scaffold Graph Node Level C1CCC2C(C1)CC1NCCC3CCCC2C31
Isotope Atom Count 0.0
Molecular Complexity 387.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id O42713, n.a.
Iupac Name (6aR)-1-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Xlogp 2.6
Gsk 4 400 Rule True
Molecular Formula C18H19NO2
Scaffold Graph Node Bond Level c1ccc2c(c1)CC1NCCc3cccc-2c31
Prediction Swissadme 1.0
Inchi Key AKXOIHNFHOEPHN-CQSZACIVSA-N
Silicos It Class Moderately soluble
Fcsp3 0.3333333333333333
Logs -1.919
Rotatable Bond Count 1.0
Logd 2.833
Synonyms asimilobine, n-methyl, n-methylasimilobine, nuciferine, nor (-), o-nornuciferine
Esol Class Soluble
Functional Groups CN(C)C, cO, cOC
Compound Name O-Nornuciferine
Prediction Hob Swissadme 1.0
Exact Mass 281.142
Formal Charge 0.0
Monoisotopic Mass 281.142
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 281.3
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 -3.5981581428571427
Inchi InChI=1S/C18H19NO2/c1-19-8-7-12-10-15(20)18(21-2)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3/t14-/m1/s1
Smiles CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=CC=C43)OC)O
Nring 4.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Tyrosine alkaloids