Withametelin M
PubChem CID: 44425447
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| Compound Synonyms | WITHAMETELIN M, (1R,5R,8R)-8-((12R)-12-hydroxy-10,13-dimethyl-1-oxo-2,7,8,9,11,12,14,15,16,17-decahydrocyclopenta(a)phenanthren-17-yl)-5-methyl-4-methylidene-2,6-dioxabicyclo(3.3.1)nonan-3-one, (1R,5R,8R)-8-[(12R)-12-hydroxy-10,13-dimethyl-1-oxo-2,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one, CHEMBL231017, 946131-63-1 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 994.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,5R,8R)-8-[(12R)-12-hydroxy-10,13-dimethyl-1-oxo-2,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C28H36O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BJCBNXAAGNGSEA-XAULCTCJSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.784 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.68 |
| Compound Name | Withametelin M |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 452.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0244642000000015 |
| Inchi | InChI=1S/C28H36O5/c1-15-25(31)33-22-13-26(15,2)32-14-18(22)20-11-10-19-17-9-8-16-6-5-7-23(29)27(16,3)21(17)12-24(30)28(19,20)4/h5-6,8,17-22,24,30H,1,7,9-14H2,2-4H3/t17?,18-,19?,20?,21?,22+,24+,26+,27?,28?/m0/s1 |
| Smiles | C[C@]12C[C@H]([C@@H](CO1)C3CCC4C3([C@@H](CC5C4CC=C6C5(C(=O)CC=C6)C)O)C)OC(=O)C2=C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Datura Alba (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Datura Arborea (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Datura Fastuosa (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Datura Ferox (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Datura Innoxia (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Datura Quercifolia (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Datura Tatula (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Datura Wrightii (Plant) Rel Props:Reference: