(1S,2R,7S,9R,11S,12S,15R,16S)-15-hydroxy-15-[(1R,4R,5R,7S)-4-hydroxy-4,5,7-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
| Internal ID | 7123ba65-e98c-43b0-ac0d-8e49e7b91bc8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1S,2R,7S,9R,11S,12S,15R,16S)-15-hydroxy-15-[(1R,4R,5R,7S)-4-hydroxy-4,5,7-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| SMILES (Canonical) | CC12CCC3C(C1CCC2(C4(CC5(CC4OC(=O)C5(C)O)C)C)O)CC6C7(C3(C(=O)C=CC7)C)O6 |
| SMILES (Isomeric) | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]2([C@]4(C[C@@]5(C[C@H]4OC(=O)[C@]5(C)O)C)C)O)C[C@@H]6[C@]7([C@@]3(C(=O)C=CC7)C)O6 |
| InChI | InChI=1S/C29H40O6/c1-23-14-21(34-22(31)27(23,5)32)25(3,15-23)29(33)12-9-17-16-13-20-28(35-20)10-6-7-19(30)26(28,4)18(16)8-11-24(17,29)2/h6-7,16-18,20-21,32-33H,8-15H2,1-5H3/t16-,17-,18-,20+,21+,23-,24-,25-,26-,27-,28+,29+/m0/s1 |
| InChI Key | KCIHFQQNGIVHPY-ZIUHWOJDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40O6 |
| Molecular Weight | 484.60 g/mol |
| Exact Mass | 484.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 96.40 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of (1S,2R,7S,9R,11S,12S,15R,16S)-15-hydroxy-15-[(1R,4R,5R,7S)-4-hydroxy-4,5,7-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/0e4c4960-863e-11ee-9730-fbe31e5824a6.jpg "2D Structure of (1S,2R,7S,9R,11S,12S,15R,16S)-15-hydroxy-15-[(1R,4R,5R,7S)-4-hydroxy-4,5,7-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.96% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.39% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.19% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.70% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.18% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.62% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.68% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.63% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.56% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.19% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.83% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.66% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.83% | 94.75% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.14% | 95.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.28% | 86.33% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 81.47% | 94.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.43% | 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.
| Discopodium penninervium |
| PubChem | 101027516 |
| LOTUS | LTS0211220 |
| wikiData | Q105138754 |