Strychnogucine A
PubChem CID: 10372073
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| Compound Synonyms | strychnogucine A, CHEBI:66528, (11alpha)-11-[(2R,3aR,11bS,12S,13aS,14E)-14-ethylidene-9-oxo-2,3,10,12,13,13a-hexahydro-9H,11bH-1,12-ethanopyrido[1,2,3-lm]pyrrolo[2,3-d]carbazol-2-yl]strychnidin-10-one, (4aR,5aS,8aR,13aS,15S,15aR,15bR)-15-[(1R,13S,14E,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-17-yl]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one, (11alpha)-11-((2R,3aR,11bS,12S,13aS,14E)-14-ethylidene-9-oxo-2,3,10,12,13,13a-hexahydro-9H,11bH-1,12-ethanopyrido(1,2,3-lm)pyrrolo(2,3-d)carbazol-2-yl)strychnidin-10-one, (4aR,5aS,8aR,13aS,15S,15aR,15bR)-15-((1R,13S,14E,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo(11.5.2.11,8.02,7.016,19.012,21)henicosa-2,4,6,11-tetraen-17-yl)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo(3,2,1-ij)oxepino(2,3,4-de)pyrrolo(2,3-h)quinolin-14-one, CHEMBL508603, 324519-12-2, Q27135135 |
|---|---|
| Topological Polar Surface Area | 56.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (4aR,5aS,8aR,13aS,15S,15aR,15bR)-15-[(1R,13S,14E,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-17-yl]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C42H42N4O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PXWJNFJRUYWQOX-DSNAYJLUSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -4.103 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.853 |
| Compound Name | Strychnogucine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.326 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.326 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 650.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.628327089795919 |
| Inchi | InChI=1S/C42H42N4O3/c1-2-22-21-44-31(19-42-28-8-4-5-9-29(28)45-34(47)12-11-24(38(42)45)25(22)17-33(42)44)36-37-35-26-18-32-41(14-15-43(32)20-23(26)13-16-49-37)27-7-3-6-10-30(27)46(39(35)41)40(36)48/h2-11,13,25-26,31-33,35-39H,12,14-21H2,1H3/b22-2-/t25-,26-,31+,32-,33-,35-,36-,37+,38-,39-,41+,42+/m0/s1 |
| Smiles | C/C=C\1/CN2[C@H]3C[C@@H]1C4=CCC(=O)N5[C@@H]4[C@]3(C[C@@H]2[C@H]6[C@H]7[C@@H]8[C@H]9C[C@H]1[C@@]2([C@H]8N(C6=O)C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C15 |
| Nring | 13.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Icaja (Plant) Rel Props:Source_db:cmaup_ingredients