(1S,2R,4R,6R,7S,8R,10R,12S,13S,16R,17S)-7-hydroxy-16-[(1S)-1-[(2S)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-5,9-dioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadecan-3-one
| Internal ID | a6909abb-81e4-458f-bb0c-f710f6316d06 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1S,2R,4R,6R,7S,8R,10R,12S,13S,16R,17S)-7-hydroxy-16-[(1S)-1-[(2S)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-5,9-dioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadecan-3-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C7C(C6O)O7)C)O5)C)CO |
| SMILES (Isomeric) | 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@H]7[C@@H]([C@@H]6O)O7)C)O5)C)CO |
| InChI | InChI=1S/C28H38O7/c1-12-9-19(33-25(32)15(12)11-29)13(2)16-5-6-17-14-10-20-28(35-20)24(31)22-21(34-22)23(30)27(28,4)18(14)7-8-26(16,17)3/h13-14,16-22,24,29,31H,5-11H2,1-4H3/t13-,14-,16+,17-,18-,19-,20+,21+,22-,24-,26+,27-,28-/m0/s1 |
| InChI Key | ZTIAIZCUUGPRQU-OPRTXWLWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O7 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4R,6R,7S,8R,10R,12S,13S,16R,17S)-7-hydroxy-16-[(1S)-1-[(2S)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-5,9-dioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadecan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/25586ac0-856f-11ee-b896-2bd5ea5490f8.jpg "2D Structure of (1S,2R,4R,6R,7S,8R,10R,12S,13S,16R,17S)-7-hydroxy-16-[(1S)-1-[(2S)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-5,9-dioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadecan-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.00% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.82% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.35% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.15% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.86% | 98.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.15% | 98.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.31% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.24% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.99% | 90.08% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.54% | 93.04% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.55% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.03% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.83% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.99% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.55% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.04% | 94.73% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.77% | 97.28% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.76% | 86.33% |
| CHEMBL204 | P00734 | Thrombin | 81.70% | 96.01% |
| CHEMBL5028 | O14672 | ADAM10 | 81.16% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.79% | 90.17% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.58% | 88.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Physalis viscosa |
| PubChem | 162934435 |
| LOTUS | LTS0234618 |
| wikiData | Q105382931 |