[2,3,5,6,9-pentahydroxy-10-(hydroxymethyl)-13-methyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
| Internal ID | 1cce258a-a475-4098-af96-58bec6ee1b4f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | [2,3,5,6,9-pentahydroxy-10-(hydroxymethyl)-13-methyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48O8/c1-16(2)7-6-8-17(3)19-9-10-20-21-11-24(34)28(35)13-23(33)22(32)12-27(28,15-30)29(21,36)25(37-18(4)31)14-26(19,20)5/h11,16-17,19-20,22-25,30,32-36H,6-10,12-15H2,1-5H3 |
| InChI Key | GQNRRTQQZCHNLE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O8 |
| Molecular Weight | 524.70 g/mol |
| Exact Mass | 524.33491849 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of [2,3,5,6,9-pentahydroxy-10-(hydroxymethyl)-13-methyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/659a0d10-85dd-11ee-823c-0b43c575cdd8.jpg "2D Structure of [2,3,5,6,9-pentahydroxy-10-(hydroxymethyl)-13-methyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate")
| 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 | 98.82% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.68% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.51% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.02% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.47% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.22% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.83% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.51% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.25% | 95.89% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.49% | 85.31% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.49% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.74% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.01% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.88% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.36% | 93.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.01% | 82.69% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.79% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.76% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.66% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.58% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.28% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14056625 |
| LOTUS | LTS0123785 |
| wikiData | Q105015477 |