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Trilobine

PubChem CID: 169007

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Compound Synonyms Trilobine, 6138-73-4, (+)-N-methyltelobine, 6H8V6C2Q77, TRILOBINE [MI], UNII-6H8V6C2Q77, CHEBI:9723, (8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene, Oxyacanthan, 6',7-epoxy-6,12'-dimethoxy-2'-methyl-, (1'alpha)-, (4AS,16AS)-3,4,4A,5,16A,17,18,19-OCTAHYDRO-9,21-DIMETHOXY-4-METHYL-2H-12,26-EPOXY-1,24:22,15-DIETHENO-6,10-METHENO-16H-PYRIDO(2':3':17,18)(1,10)DIOXACYCLOEICOSINO(2,3,4-IJ)ISOQUINOLINE, 2H-22,26-EPOXY-1,24:12,15-DIETHENO-6,10-METHENO-16H-PYRIDO(2',3':17,18)(1,10)DIOXACYCLOEICOSINO(2,3,4-IJ)ISOQUINOLINE, 3,4,4A,5,16A,17,18,19-OCTAHYDRO-9,21-DIMETHOXY-4-METHYL-, (4AS,16AS)-, 1'-methylspiro(isobenzofuran-3,2'-pyrrolidine)-1-one, 1'-methylspiro[isobenzofuran-3,2'-pyrrolidine]-1-one, (8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo(19.9.3.216,19.14,30.110,14.03,8.025,33.028,32)heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene, CHEMBL500324, SCHEMBL2980757, DTXSID90976922, AKOS024269944, C09669, 6,12'-Dimethoxy-2'-methyl-6',7-epoxyoxyacanthan, Q27108483
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 61.4
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CC2CC3CCC(CC3)CC3CCCC4CCC5CC6CC7CCCC(CC(C1)C2)C7CC6CC5C43
Np Classifier Class Isoquinoline alkaloids
Deep Smiles COcccccc6Occcccc6))C[C@@H]NCCcc6cOccc[C@H]C%22)NC)CCc6cc%10Oc%14cc%18)OC
Heavy Atom Count 42.0
Scaffold Graph Node Level C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC4OC5CC6CCNC(C2)C6CC5OC4C31
Isotope Atom Count 0.0
Molecular Complexity 929.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lignans, neolignans and related compounds
Xlogp 5.9
Gsk 4 400 Rule False
Molecular Formula C35H34N2O5
Scaffold Graph Node Bond Level c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc4c(c31)Oc1cc3c(cc1O4)CCNC3C2
Prediction Swissadme 0.0
Inchi Key XZAXGQMTBGFTFE-SVBPBHIXSA-N
Silicos It Class Insoluble
Fcsp3 0.3142857142857143
Logs -7.902
Rotatable Bond Count 2.0
Logd 3.71
Synonyms trilobine
Esol Class Poorly soluble
Functional Groups CN(C)C, CNC, cOC, cOc
Compound Name Trilobine
Prediction Hob Swissadme 0.0
Exact Mass 562.247
Formal Charge 0.0
Monoisotopic Mass 562.247
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 562.7
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -7.3111863428571455
Inchi InChI=1S/C35H34N2O5/c1-37-13-11-22-17-30-31-19-25(22)27(37)15-21-6-9-28(38-2)29(16-21)40-24-7-4-20(5-8-24)14-26-33-23(10-12-36-26)18-32(39-3)34(41-30)35(33)42-31/h4-9,16-19,26-27,36H,10-15H2,1-3H3/t26-,27-/m0/s1
Smiles CN1CCC2=CC3=C4C=C2[C@@H]1CC5=CC(=C(C=C5)OC)OC6=CC=C(C[C@H]7C8=C(O4)C(=C(C=C8CCN7)OC)O3)C=C6
Nring 9.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Tyrosine alkaloids