2,3-dihydro-3beta-O-sulfate withaferin A
PubChem CID: 44581669
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| Compound Synonyms | 2,3-dihydro-3beta-O-sulfate withaferin A, CHEBI:69123, CHEMBL469945, DTXSID401292107, 1159096-16-8, 2,3-Dihydrowithaferin A 3I(2)-O-sulfate, Q27137463, (3beta,4beta,5beta,6beta,22R)-4,27-dihydroxy-1,26-dioxo-5,6:22,26-diepoxyergost-24-en-3-yl hydrogen sulfate |
|---|---|
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2R,5S,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] hydrogen sulfate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C28H40O10S |
| Prediction Swissadme | 0.0 |
| Inchi Key | DVTZXBWRHRFDEE-WQWZRYHASA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -2.204 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.718 |
| Compound Name | 2,3-dihydro-3beta-O-sulfate withaferin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.234 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.234 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 568.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.585647000000002 |
| Inchi | InChI=1S/C28H40O10S/c1-13-9-20(36-25(32)16(13)12-29)14(2)17-5-6-18-15-10-23-28(37-23)24(31)21(38-39(33,34)35)11-22(30)27(28,4)19(15)7-8-26(17,18)3/h14-15,17-21,23-24,29,31H,5-12H2,1-4H3,(H,33,34,35)/t14-,15-,17+,18-,19-,20+,21-,23+,24-,26+,27-,28-/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C[C@@H]([C@@H]6O)OS(=O)(=O)O)C)O5)C)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Withania Somnifera (Plant) Rel Props:Source_db:cmaup_ingredients