Isobrucine
PubChem CID: 56598205
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| Compound Synonyms | Isobrucine, CHEMBL2164629, CHEBI:132660, (3aR,11bS,12S,13aS,14E)-14-(2-hydroxyethylidene)-5,6-dimethoxy-2,3,10,12,13,13a-hexahydro-9H,11bH-1,12-ethanopyrido[1,2,3-lm]pyrrolo[2,3-d]carbazol-9-one |
|---|---|
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 794.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,13S,14E,19S,21S)-14-(2-hydroxyethylidene)-4,5-dimethoxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C23H26N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XTGYWZXUYFAABL-XZZOEZDBSA-N |
| Fcsp3 | 0.5217391304347826 |
| Logs | -3.057 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.57 |
| Compound Name | Isobrucine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 394.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.189 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 394.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4802236482758633 |
| Inchi | InChI=1S/C23H26N2O4/c1-28-18-10-16-17(11-19(18)29-2)25-21(27)4-3-14-15-9-20-23(16,22(14)25)6-7-24(20)12-13(15)5-8-26/h3,5,10-11,15,20,22,26H,4,6-9,12H2,1-2H3/b13-5-/t15-,20-,22-,23+/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H](/C(=C\CO)/C5)C6=CCC(=O)N2[C@H]46)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients