(2R,3S,5S,8S,9R,10R,13S,14R,17R)-2,3-dihydroxy-17-[(2S,3R,4R)-3-hydroxy-6,6-dimethyl-5-methylidene-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
| Internal ID | 42d3ee0e-87b3-4e3c-b0c8-1acc629f1b55 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (2R,3S,5S,8S,9R,10R,13S,14R,17R)-2,3-dihydroxy-17-[(2S,3R,4R)-3-hydroxy-6,6-dimethyl-5-methylidene-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | CC(C1CCC2C1(CCC3C2CC(=O)C4C3(CC(C(C4)O)O)C)C)C(C(C(=C)C(C)(C)C)OC5C(C(C(C(O5)CO)O)O)O)O |
| SMILES (Isomeric) | C[C@@H]([C@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H](C(=C)C(C)(C)C)O[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O |
| InChI | InChI=1S/C35H58O10/c1-16(27(40)31(17(2)33(3,4)5)45-32-30(43)29(42)28(41)26(15-36)44-32)19-8-9-20-18-12-23(37)22-13-24(38)25(39)14-35(22,7)21(18)10-11-34(19,20)6/h16,18-22,24-32,36,38-43H,2,8-15H2,1,3-7H3/t16-,18-,19+,20+,21+,22+,24-,25+,26+,27+,28+,29-,30-,31+,32-,34+,35+/m0/s1 |
| InChI Key | NLNNWFCVCWSYSK-DCHSITBXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H58O10 |
| Molecular Weight | 638.80 g/mol |
| Exact Mass | 638.40299804 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of (2R,3S,5S,8S,9R,10R,13S,14R,17R)-2,3-dihydroxy-17-[(2S,3R,4R)-3-hydroxy-6,6-dimethyl-5-methylidene-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/9a59ab30-863b-11ee-af4d-4f72e7e0139d.jpg "2D Structure of (2R,3S,5S,8S,9R,10R,13S,14R,17R)-2,3-dihydroxy-17-[(2S,3R,4R)-3-hydroxy-6,6-dimethyl-5-methylidene-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[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 | 99.39% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.05% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.20% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.55% | 97.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 96.81% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.30% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.33% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.93% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.92% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.89% | 97.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.60% | 96.61% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.42% | 89.34% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.05% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.50% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.93% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.90% | 97.36% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.20% | 97.79% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.68% | 93.18% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.56% | 91.07% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.97% | 93.04% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.88% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.83% | 96.77% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.56% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.56% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.13% | 95.56% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.06% | 85.31% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.00% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.67% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.34% | 92.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.33% | 96.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.30% | 85.14% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.34% | 97.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.06% | 86.33% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.00% | 98.05% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.56% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.06% | 89.00% |
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.
| Phaseolus vulgaris |
| PubChem | 163068100 |
| LOTUS | LTS0144465 |
| wikiData | Q105181470 |