Withaphysalin M
PubChem CID: 10096775
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | withaphysalin M, (1R,2S,5S,6R,9R,12S,13R,17S,18R,20R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-17-hydroxy-6,13-dimethyl-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-ene-8,14-dione, (1R,2S,5S,6R,9R,12S,13R,17S,18R,20R)-6-((2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-17-hydroxy-6,13-dimethyl-7,19-dioxahexacyclo(10.9.0.02,9.05,9.013,18.018,20)henicos-15-ene-8,14-dione, CHEMBL450392, 680618-52-4, Rel-(17S,20R,22R)-5 beta,6 beta:18,20-diepoxy-4 beta-hydroxy-1,18-dioxowitha-2,24-dienolide |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,5S,6R,9R,12S,13R,17S,18R,20R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-17-hydroxy-6,13-dimethyl-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-ene-8,14-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C28H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GUTRJAVJYHGRQZ-BGDMQGTOSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.745 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.866 |
| Compound Name | Withaphysalin M |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 482.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2905526000000025 |
| Inchi | InChI=1S/C28H34O7/c1-13-11-21(33-23(31)14(13)2)26(4)18-6-5-17-15-12-22-28(34-22)20(30)8-7-19(29)25(28,3)16(15)9-10-27(17,18)24(32)35-26/h7-8,15-18,20-22,30H,5-6,9-12H2,1-4H3/t15-,16+,17+,18-,20+,21-,22-,25+,26-,27-,28-/m1/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@]2([C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]6[C@]7([C@@]5(C(=O)C=C[C@@H]7O)C)O6)C(=O)O2)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acnistus Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients