2-[4-[16-Hydroxy-6-methoxy-7,9,13-trimethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 | f86818a5-a644-49c1-9684-8d544a902ce5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[4-[16-hydroxy-6-methoxy-7,9,13-trimethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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) | CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)OC1(CCC(C)COC7C(C(C(C(O7)CO)O)O)O)OC |
| SMILES (Isomeric) | CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)OC1(CCC(C)COC7C(C(C(C(O7)CO)O)O)O)OC |
| InChI | InChI=1S/C40H66O15/c1-18(17-51-36-34(48)32(46)30(44)26(15-41)52-36)8-11-40(50-5)19(2)29-25(55-40)14-24-22-7-6-20-12-21(43)13-28(39(20,4)23(22)9-10-38(24,29)3)54-37-35(49)33(47)31(45)27(16-42)53-37/h6,18-19,21-37,41-49H,7-17H2,1-5H3 |
| InChI Key | NXYMADNBCYMQOQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H66O15 |
| Molecular Weight | 786.90 g/mol |
| Exact Mass | 786.44017139 g/mol |
| Topological Polar Surface Area (TPSA) | 237.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of 2-[4-[16-Hydroxy-6-methoxy-7,9,13-trimethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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/e80797e0-8753-11ee-a216-6f2f3380bb57.jpg "2D Structure of 2-[4-[16-Hydroxy-6-methoxy-7,9,13-trimethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 | 98.72% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.16% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.71% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.50% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.73% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.60% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.56% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.04% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.98% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.93% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.81% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.66% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.62% | 98.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.24% | 89.05% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.72% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.55% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.44% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.19% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.66% | 93.18% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 83.27% | 98.46% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.11% | 92.86% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.54% | 94.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.54% | 97.79% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.52% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.29% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.25% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.25% | 92.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.31% | 98.10% |
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.
| Dracaena surculosa |
| Nolina microcarpa |
| PubChem | 85105823 |
| LOTUS | LTS0235037 |
| wikiData | Q105187380 |