Withametelin K
PubChem CID: 44425445
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| Compound Synonyms | WITHAMETELIN K, (1R,5R,8R)-8-((6R,12R)-6,12-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta(a)phenanthren-17-yl)-5-methyl-4-methylidene-2,6-dioxabicyclo(3.3.1)nonan-3-one, (1R,5R,8R)-8-[(6R,12R)-6,12-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one, CHEMBL395238, 946131-61-9 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,5R,8R)-8-[(6R,12R)-6,12-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C28H36O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TZOSGGFUWXSGEZ-KCQNXTSXSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.773 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.174 |
| Compound Name | Withametelin K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 468.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.506258000000002 |
| Inchi | InChI=1S/C28H36O6/c1-14-25(32)34-22-12-26(14,2)33-13-16(22)18-9-8-17-15-10-21(29)19-6-5-7-23(30)28(19,4)20(15)11-24(31)27(17,18)3/h5-7,15-18,20-22,24,29,31H,1,8-13H2,2-4H3/t15?,16-,17?,18?,20?,21+,22+,24+,26+,27?,28?/m0/s1 |
| Smiles | C[C@]12C[C@H]([C@@H](CO1)C3CCC4C3([C@@H](CC5C4C[C@H](C6=CC=CC(=O)C56C)O)O)C)OC(=O)C2=C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all