(2R,3R,4S,5S,6R)-2-[(2S)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-14,16-dihydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | bddab7e9-4415-47c8-a2ca-b98d0c4c896c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-14,16-dihydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H56O10/c1-17(16-42-31-30(40)29(39)28(38)25(15-35)43-31)8-11-34(41-5)18(2)27-24(44-34)14-23-21-7-6-19-12-20(36)13-26(37)33(19,4)22(21)9-10-32(23,27)3/h6,17-18,20-31,35-40H,7-16H2,1-5H3/t17-,18-,20+,21+,22-,23-,24-,25+,26+,27-,28+,29-,30+,31+,32-,33-,34+/m0/s1 |
| InChI Key | GHOACOKPHWTSLQ-CAYKSLNOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H56O10 |
| Molecular Weight | 624.80 g/mol |
| Exact Mass | 624.38734798 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-14,16-dihydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/35a72600-86e4-11ee-b628-d3bd628331c3.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-14,16-dihydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.13% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.39% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.14% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.23% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.69% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.53% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.88% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.68% | 94.73% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.11% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.11% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.46% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.46% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.19% | 86.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.44% | 92.86% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.30% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.27% | 95.89% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 84.03% | 92.38% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.90% | 96.61% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.80% | 93.18% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.60% | 98.46% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.29% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.61% | 89.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.07% | 94.08% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.91% | 92.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.12% | 97.50% |
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.
| Nolina microcarpa |
| PubChem | 163093610 |
| LOTUS | LTS0114318 |
| wikiData | Q105008627 |