Toxiferine I
PubChem CID: 44145551
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| Compound Synonyms | C-Toxiferin I, 6888-23-9 |
|---|---|
| Topological Polar Surface Area | 46.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 2-[(1S,11R,13S,14S,17S,27S,30R,33S,35S,36S)-38-(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[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-octaen-29-ylidene]ethanol |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C40H46N4O2+2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AJWRDXMETODART-SLBJITQKSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.187 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.396 |
| Compound Name | Toxiferine I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.362 |
| Formal Charge | 2.0 |
| Monoisotopic Mass | 614.362 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 614.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -5.168314278260871 |
| Inchi | InChI=1S/C40H46N4O2/c1-43-15-13-39-31-7-3-5-9-33(31)41-22-29-26-19-27(12-18-46)44(2)16-14-40(36(44)20-26)32-8-4-6-10-34(32)42(37(29)40)23-30(38(39)41)28(21-35(39)43)25(24-43)11-17-45/h3-12,22-23,26,28,35-38,45-46H,13-21,24H2,1-2H3/q+2/t26-,28-,35+,36+,37+,38+,39-,40-,43+,44+/m1/s1 |
| Smiles | C[N@@+]12CC[C@@]34[C@@H]1C[C@H](C(=CCO)C2)C5=CN6[C@H]7C(=CN([C@@H]53)C8=CC=CC=C48)[C@H]9C[C@H]1[C@@]7(CC[N@+]1(C(=CCO)C9)C)C1=CC=CC=C16 |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Derris Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients