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Anonaine

PubChem CID: 160597

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Compound Synonyms Anonaine, (-)-Anonaine, 1862-41-5, Anonain, (-)-Annonaine, CHEBI:76, (7ar)-6,7,7a,8-tetrahydro-5h-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline, 5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline,6,7,7a,8-tetrahydro-, (7aR)-, CHEMBL401798, DTXSID00171865, 5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7,7a,8-tetrahydro-, (R)-, (12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene, (R)-6,7,7a,8-Tetrahydro-5H-[1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]benzo[g]quinoline, (7aR)-6,7,7a,8-tetrahydro-5H-(1,3)benzodioxolo(6,5,4-de)benzo(g)quinoline, (12R)-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1(20),2(6),7,14,16,18-hexaene, DTXCID6094356, SCHEMBL15800856, HY-N7227, BDBM50202322, AKOS040760272, FS-7210, DA-68931, CS-0106667, C09339, E88868, Q15410275, (R)-6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxolo[4'',5'':4,5]benzo[1,2,3-de]quinoline, 6,7,7a,8-Tetrahydro-5H-benzo[g][1,3]dioxolo[4'',5'':4,5]benzo[1,2,3-de]quinoline, 3,5-Dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 30.5
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13
Np Classifier Class Aporphine alkaloids, Isoquinoline alkaloids
Deep Smiles cccc-cc[C@@H]Cc6c%10)))NCCc6ccc%10OCO5
Heavy Atom Count 20.0
Classyfire Class Aporphines
Scaffold Graph Node Level C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31
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 Q14761, P18901, P61169, P23977, n.a.
Iupac Name (12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Target Id NPT4163
Xlogp 2.8
Gsk 4 400 Rule True
Molecular Formula C17H15NO2
Scaffold Graph Node Bond Level c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4
Prediction Swissadme 0.0
Inchi Key VZTUKBKUWSHDFM-CYBMUJFWSA-N
Silicos It Class Moderately soluble
Fcsp3 0.2941176470588235
Logs -2.844
Rotatable Bond Count 0.0
Logd 2.46
Synonyms (-)-anonaine, anonaine
Esol Class Soluble
Functional Groups CNC, c1cOCO1
Compound Name Anonaine
Prediction Hob Swissadme 0.0
Exact Mass 265.11
Formal Charge 0.0
Monoisotopic Mass 265.11
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 265.31
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 -3.7118343999999994
Inchi InChI=1S/C17H15NO2/c1-2-4-12-10(3-1)7-13-15-11(5-6-18-13)8-14-17(16(12)15)20-9-19-14/h1-4,8,13,18H,5-7,9H2/t13-/m1/s1
Smiles C1CN[C@@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5
Nring 5.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Tyrosine alkaloids