Withametelin L
PubChem CID: 71719426
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| Compound Synonyms | WITHAMETELIN L, (1R,5S,8R)-8-((8S,9S,10R,12R,13S,14S,17R)-12-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta(a)phenanthren-17-yl)-5-methyl-4-methylidene-2,6-dioxabicyclo(3.3.1)nonan-3-one, (1R,5S,8R)-8-[(8S,9S,10R,12R,13S,14S,17R)-12-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one, CHEMBL2333166, 946131-62-0 |
|---|---|
| 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 | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1R,5S,8R)-8-[(8S,9S,10R,12R,13S,14S,17R)-12-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-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 | IZNYGGIUGIZTBU-MCMIQRFLSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -5.189 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.071 |
| Compound Name | Withametelin L |
| 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 | -5.068564200000002 |
| 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/h5,7-8,17-22,24,30H,1,6,9-14H2,2-4H3/t17-,18-,19-,20+,21-,22+,24+,26-,27-,28-/m0/s1 |
| Smiles | C[C@@]12C[C@H]([C@@H](CO1)[C@H]3CC[C@@H]4[C@@]3([C@@H](C[C@H]5[C@H]4CC=C6[C@@]5(C(=O)C=CC6)C)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 - 2. Outgoing r'ship
FOUND_INto/from Datura Wrightii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all