Centaurepensin
PubChem CID: 14021487
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| Compound Synonyms | Centaurepensin, Chlorohyssopifolin A, [(3aR,4S,6aR,8S,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2S)-3-chloro-2-hydroxy-2-methylpropanoate, CHEMBL272221 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 725.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(3aR,4S,6aR,8S,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2S)-3-chloro-2-hydroxy-2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C19H24Cl2O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NUVAJKJDTZTFLK-ONCJGSTBSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -2.755 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.198 |
| Compound Name | Centaurepensin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 434.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 435.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7380600000000017 |
| Inchi | InChI=1S/C19H24Cl2O7/c1-8-4-11(27-17(24)18(3,25)6-20)13-9(2)16(23)28-15(13)14-10(8)5-12(22)19(14,26)7-21/h10-15,22,25-26H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15-,18+,19+/m0/s1 |
| Smiles | C[C@@](CCl)(C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H]([C@@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(CCl)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crinum Amabile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Serratula Strangulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all