2-Desoxy-4-epi-pulchellin
PubChem CID: 10399864
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2-Desoxy-4-epi-pulchellin, 122872-03-1, (3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one, PSEUDOGUAIANOLIDE, (3AR,4aS,5S,7aS,8R,9aS)-5-hydroxy-4a,8-dimethyl-3-methylenedecahydroazuleno[6,5-b]furan-2(3H)-one, 2,6-Dideacetoxybritanin, 2-Deoxy-4-epipulchellin, CHEMBL1165514, HY-N1725, AKOS032961581, DA-49413, MS-23546, CS-0017402, (3AR,4AS,5S,7AS,8R,9AS)-5-HYDROXY-4A,8-DIMETHYL-3-METHYLIDENE-OCTAHYDRO-3AH-AZULENO[6,5-B]FURAN-2-ONE |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a., P40763 |
| Iupac Name | (3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BOPADYWRUULRBD-MBICNOSFSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.368 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.81 |
| Compound Name | 2-Desoxy-4-epi-pulchellin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0741955999999995 |
| Inchi | InChI=1S/C15H22O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-13,16H,2,4-7H2,1,3H3/t8-,10-,11+,12+,13+,15+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1CC[C@@H]3O)C)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carpesium Abrotanoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Carpesium Faberi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Inula Falconeri (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Inula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all