Bisnordihydrotoxyferine
PubChem CID: 21628627
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| Compound Synonyms | bisnordihydrotoxyferine, Bis-Nor-Dihydrotoxiferine, CHEMBL403151, DTXSID001098248, (1R,9Z,11S,13S,17R,25Z,27S,28E,33S,35S,36S,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene, (3aS,10S,11aS,12S,14aS,19aS,20bS,21S,22aS,23E,26E)-23,26-Diethylidene-2,3,11,11a,13,14,22,22a-octahydro-10H,21H-1,21:10,12-diethano-19aH,20bH-dipyrrolo[3,2-f:3a(2),2a(2)-fa(2)][1,5]diazocino[3,2,1-jk:7,6,5-j'ka(2)]dicarbazole |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 13.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC34C2CC1C1CC2C5CCCCC5C56CCC7CC(C)C(CC75)C(CC(C5CCCCC53)C14)C26 |
| Np Classifier Class | Strychnos type |
| Deep Smiles | C/C=C/CNCC[C@@][C@@H]5C[C@@H]/9C=CNcccccc6[C@@][C@@H]9C=CN[C@H]%19%15)cc%20cccc6))))))))[C@H]C[C@@H]6NCC9))C/C/6=C/C |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Strychnos alkaloids |
| Scaffold Graph Node Level | CC1CN2CCC34C5CCCCC5N5CC6C7CC8N(CCC89C8CCCCC8N(CC(C1CC23)C54)C69)CC7C |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,9Z,11S,13S,17R,25Z,27S,28E,33S,35S,36S,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H40N4 |
| Scaffold Graph Node Bond Level | C=C1CN2CCC34c5ccccc5N5C=C6C7CC8N(CCC89c8ccccc8N(C=C(C1CC23)C54)C69)CC7=C |
| Prediction Swissadme | 0.0 |
| Inchi Key | XISKMNBBUQQBBE-SWFQZPKUSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4736842105263157 |
| Rotatable Bond Count | 0.0 |
| Synonyms | bisnordihydrotoxiferine |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CN(C)C, cN(C)/C=C(/C)C |
| Compound Name | Bisnordihydrotoxyferine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.325 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 552.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 4.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.156077771428574 |
| Inchi | InChI=1S/C38H40N4/c1-3-23-19-39-15-13-37-29-9-5-8-12-32(29)42-22-28-26-18-34-38(14-16-40(34)20-24(26)4-2)30-10-6-7-11-31(30)41(36(28)38)21-27(35(37)42)25(23)17-33(37)39/h3-12,21-22,25-26,33-36H,13-20H2,1-2H3/b23-3-,24-4-,27-21-,28-22-/t25-,26-,33-,34-,35-,36-,37+,38+/m0/s1 |
| Smiles | C/C=C/1\[C@H]2/C/3=C/N4C5=CC=CC=C5[C@@]67[C@@H]4/C(=C\N8[C@@H]3[C@]9(C3=CC=CC=C83)[C@H](C2)N(C1)CC9)/[C@@H]1/C(=C\C)/CN([C@H]6C1)CC7 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 4.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tryptophan alkaloids |
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