2-[[10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | c0fe5124-465d-406e-ad0c-a76fd8179b84 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 2-[[10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C |
| SMILES (Isomeric) | CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C |
| InChI | InChI=1S/C34H56O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h9,19,21,23-32,35-38H,3,7-8,10-18H2,1-2,4-6H3 |
| InChI Key | YQEUTOSZVKSYTM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H56O6 |
| Molecular Weight | 560.80 g/mol |
| Exact Mass | 560.40768950 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 7.00 |
| There are no found synonyms. |
![2D Structure of 2-[[10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/53a6a7f0-8654-11ee-b07d-6db72dc5c1aa.jpg "2D Structure of 2-[[10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.01% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.57% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.47% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.02% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.95% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.38% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.35% | 98.10% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.51% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.44% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.11% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.21% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.27% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.60% | 92.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.11% | 93.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.30% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.19% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.04% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.86% | 94.73% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 81.62% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.26% | 99.17% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.04% | 98.05% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.23% | 94.23% |
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.
| Cedrela odorata |
| PubChem | 12895792 |
| LOTUS | LTS0163710 |
| wikiData | Q105352201 |