(2S,3R,5R,9R,10R,13R,14S,17S)-17-[5-ethyl-2,3-dihydroxy-6-(hydroxymethyl)hept-6-en-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
| Internal ID | c80ecb0e-7b2d-4381-9c9c-04e61b278d66 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (2S,3R,5R,9R,10R,13R,14S,17S)-17-[5-ethyl-2,3-dihydroxy-6-(hydroxymethyl)hept-6-en-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H46O7/c1-6-17(16(2)15-30)11-25(34)28(5,35)24-8-10-29(36)19-12-21(31)20-13-22(32)23(33)14-26(20,3)18(19)7-9-27(24,29)4/h12,17-18,20,22-25,30,32-36H,2,6-11,13-15H2,1,3-5H3/t17?,18-,20-,22+,23-,24-,25?,26+,27+,28?,29+/m0/s1 |
| InChI Key | ODENAQIZHMFEAO-PMMDCQSJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H46O7 |
| Molecular Weight | 506.70 g/mol |
| Exact Mass | 506.32435380 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of (2S,3R,5R,9R,10R,13R,14S,17S)-17-[5-ethyl-2,3-dihydroxy-6-(hydroxymethyl)hept-6-en-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/49022160-8593-11ee-b905-9d35e4b24028.jpg "2D Structure of (2S,3R,5R,9R,10R,13R,14S,17S)-17-[5-ethyl-2,3-dihydroxy-6-(hydroxymethyl)hept-6-en-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.66% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.70% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.92% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.76% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.20% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.67% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.99% | 96.09% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 92.69% | 94.78% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.47% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.47% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.40% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.30% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.41% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.86% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.58% | 97.14% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 85.41% | 95.27% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.29% | 91.07% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.76% | 96.43% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 84.15% | 99.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.10% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.83% | 96.77% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.87% | 96.90% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.69% | 86.33% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.17% | 90.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.07% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.86% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.72% | 92.62% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 81.17% | 94.45% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.04% | 97.28% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.69% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.47% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.23% | 95.50% |
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.
| Ajuga decumbens |
| Ajuga reptans |
| Ajuga turkestancia |
| PubChem | 24984734 |
| LOTUS | LTS0068673 |
| wikiData | Q104251675 |