5-Hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
| Internal ID | bb0e8116-e97f-46f2-974d-21adebf4bd30 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 5-hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)CO |
| SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)CO |
| InChI | InChI=1S/C28H38O6/c1-14-12-20(33-25(31)16(14)13-29)15(2)17-7-8-18-22-19(9-11-26(17,18)3)27(4)21(30)6-5-10-28(27,32)24-23(22)34-24/h5-6,15,17-20,22-24,29,32H,7-13H2,1-4H3 |
| InChI Key | AWVMHXZWAKRDGG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O6 |
| Molecular Weight | 470.60 g/mol |
| Exact Mass | 470.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 96.40 Ų |
| XlogP | 4.00 |
| FT-0775756 |
![2D Structure of 5-Hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/baimantuoluoside-c.jpg "2D Structure of 5-Hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.55% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.99% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.96% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.36% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.08% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.04% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.54% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.86% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.54% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.47% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.32% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.23% | 97.79% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.57% | 88.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.83% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.77% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.30% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.05% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.46% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.30% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.29% | 93.99% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.93% | 93.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.35% | 95.89% |
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.
| Datura metel |
| Withania somnifera |
| PubChem | 53398767 |
| LOTUS | LTS0239730 |
| wikiData | Q104920318 |