2-[[17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 3ee432f1-760b-4182-a7dd-4c9a7803e0d8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | 2-[[17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CCC(C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C |
| SMILES (Isomeric) | CCC(C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C |
| InChI | InChI=1S/C35H56O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-11,20-22,24,26-33,36-39H,7,12-19H2,1-6H3 |
| InChI Key | MIPLDNLKAJSOOZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H56O6 |
| Molecular Weight | 572.80 g/mol |
| Exact Mass | 572.40768950 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 6.40 |
| There are no found synonyms. |
![2D Structure of 2-[[17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/500944a0-86cf-11ee-a3c3-cda3da7c0b07.jpg "2D Structure of 2-[[17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| 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 | 98.35% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.20% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.84% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.84% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.70% | 94.45% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 94.59% | 99.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.68% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.70% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.33% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.14% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.22% | 92.86% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.02% | 96.21% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.87% | 98.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.81% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.54% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.43% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.76% | 100.00% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.72% | 80.33% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 81.32% | 89.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.26% | 95.56% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.59% | 97.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.57% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.11% | 100.00% |
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.
| Asparagus racemosus |
| Panax notoginseng |
| PubChem | 163038333 |
| LOTUS | LTS0265423 |
| wikiData | Q105165140 |