Nortrilobine
PubChem CID: 185140
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| Compound Synonyms | Nortrilobine, N2'-Demethyltrilobine, UNII-N1SJ5EBX4U, N1SJ5EBX4U, 91897-39-1, Oxyacanthan, 6',7-epoxy-6,12'-dimethoxy-, (1'alpha)-, 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-, (4AS,16AS)-, (8S,21S)-13,27-dimethoxy-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, (8S,21S)-13,27-dimethoxy-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, SCHEMBL21649589, DTXSID60919467, 6,12'-Dimethoxy-6',7-epoxyoxyacanthan, Q27284393 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 70.2 |
| Hydrogen Bond Donor Count | 2.0 |
| 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)NCCc6cc%10Oc%14cc%18)OC |
| Heavy Atom Count | 41.0 |
| Scaffold Graph Node Level | C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC4OC5CC6CCNC(C2)C6CC5OC4C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 898.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8S,21S)-13,27-dimethoxy-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 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H32N2O5 |
| Scaffold Graph Node Bond Level | c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc4c(c31)Oc1cc3c(cc1O4)CCNC3C2 |
| Inchi Key | IIWFTBFEFXXRQB-UIOOFZCWSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | nortrilobine |
| Esol Class | Poorly soluble |
| Functional Groups | CNC, cOC, cOc |
| Compound Name | Nortrilobine |
| Exact Mass | 548.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.231 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 548.6 |
| 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 |
| Inchi | InChI=1S/C34H32N2O5/c1-37-27-8-5-20-14-25-24-18-30-29(16-21(24)9-11-35-25)40-33-31(38-2)17-22-10-12-36-26(32(22)34(33)41-30)13-19-3-6-23(7-4-19)39-28(27)15-20/h3-8,15-18,25-26,35-36H,9-14H2,1-2H3/t25-,26-/m0/s1 |
| Smiles | COC1=C2C=C(C[C@H]3C4=CC5=C(C=C4CCN3)OC6=C(C=C7CCN[C@H](C7=C6O5)CC8=CC=C(O2)C=C8)OC)C=C1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Pendulus (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042145