(14S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(3R)-2,3,5-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
| Internal ID | 972bbc1a-e122-4a05-9486-2f58622f63d5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (14S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(3R)-2,3,5-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H44O8/c1-14(2)17(28)11-21(31)25(5,33)20-7-9-26(34)16-10-22(32)27(35)13-19(30)18(29)12-24(27,4)15(16)6-8-23(20,26)3/h10,14-15,17-21,28-31,33-35H,6-9,11-13H2,1-5H3/t15?,17?,18?,19?,20?,21-,23?,24?,25?,26-,27?/m1/s1 |
| InChI Key | PXCOYCUFJMMDCP-CKFFAUAJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O8 |
| Molecular Weight | 496.60 g/mol |
| Exact Mass | 496.30361836 g/mol |
| Topological Polar Surface Area (TPSA) | 159.00 Ų |
| XlogP | 0.10 |
| MLS004491670 |
| SMR003288639 |
![2D Structure of (14S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(3R)-2,3,5-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/467a6540-8383-11ee-b5ef-870900a8ad95.jpg "2D Structure of (14S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(3R)-2,3,5-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.47% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.33% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.06% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.95% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.10% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.30% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.12% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.03% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.58% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.72% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.83% | 97.14% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 84.87% | 94.78% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.78% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.75% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.61% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.59% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.26% | 90.17% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.24% | 96.43% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.21% | 90.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.61% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.17% | 94.45% |
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.
| Blandfordia punicea |
| PubChem | 70679503 |
| LOTUS | LTS0086047 |
| wikiData | Q104389430 |