Cytochalasin H from Phomopsis sp
PubChem CID: 101706637
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| Compound Synonyms | CYTOCHALASIN H, 53760-19-3, Cytochalasin H from Phomopsis sp, G91224, [(1R,2R,3Z,5R,7S,9Z,11R,12S,14S,15R,16S)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate, 637-304-3 |
|---|---|
| Topological Polar Surface Area | 95.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 920.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,3Z,5R,7S,9Z,11R,12S,14S,15R,16S)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C30H39NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NAEWXXDGBKTIMN-LWYXIPTFSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.258 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.039 |
| Compound Name | Cytochalasin H from Phomopsis sp |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 493.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 493.283 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 493.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.971226133333334 |
| Inchi | InChI=1S/C30H39NO5/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-15,18-19,23-27,33,35H,3,10,16-17H2,1-2,4-5H3,(H,31,34)/b13-9-,15-14-/t18-,19+,23-,24-,25+,26-,27+,29-,30+/m0/s1 |
| Smiles | C[C@H]1C/C=C\[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](/C=C\[C@](C1)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gleditsia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gleditsia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients