(1S,2S,7S,9R,11S,12S,15R,16S)-2-(hydroxymethyl)-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
| Internal ID | c6be9d03-1aba-45db-907b-2809aee22ba9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1S,2S,7S,9R,11S,12S,15R,16S)-2-(hydroxymethyl)-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6)CO)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=CC6)CO)O5)C)CO |
| InChI | InChI=1S/C28H38O6/c1-15-11-22(33-25(32)18(15)13-29)16(2)19-6-7-20-17-12-24-28(34-24)9-4-5-23(31)27(28,14-30)21(17)8-10-26(19,20)3/h4-5,16-17,19-22,24,29-30H,6-14H2,1-3H3/t16-,17-,19+,20-,21-,22+,24+,26+,27-,28+/m0/s1 |
| InChI Key | HELOTHNTOVTYMJ-GOXWLBPLSA-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 | 4.30 |
| There are no found synonyms. |
![2D Structure of (1S,2S,7S,9R,11S,12S,15R,16S)-2-(hydroxymethyl)-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/a5d6ed20-860a-11ee-896a-7135b5a93dbe.jpg "2D Structure of (1S,2S,7S,9R,11S,12S,15R,16S)-2-(hydroxymethyl)-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.45% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.39% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.29% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.01% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.73% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.71% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.24% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.60% | 98.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.13% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.94% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.52% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.16% | 97.14% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.84% | 88.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.79% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.87% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.02% | 94.75% |
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.
| Jaborosa leucotricha |
| PubChem | 101712447 |
| LOTUS | LTS0079153 |
| wikiData | Q105026892 |