2-[4-[16-[3,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 42d59533-3795-450c-9a16-3883b007bc53 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[4-[16-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)OC |
| SMILES (Isomeric) | CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)OC |
| InChI | InChI=1S/C46H78O19/c1-20(19-59-41-37(55)34(52)32(50)28(16-47)61-41)8-13-46(58-5)21(2)31-27(65-46)15-26-24-7-6-22-14-23(9-11-44(22,3)25(24)10-12-45(26,31)4)60-42-39(57)36(54)40(30(18-49)63-42)64-43-38(56)35(53)33(51)29(17-48)62-43/h20-43,47-57H,6-19H2,1-5H3 |
| InChI Key | LTSGALPTPGTMBA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H78O19 |
| Molecular Weight | 935.10 g/mol |
| Exact Mass | 934.51373025 g/mol |
| Topological Polar Surface Area (TPSA) | 296.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of 2-[4-[16-[3,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/54a97f40-8409-11ee-b3f7-81704f347de1.jpg "2D Structure of 2-[4-[16-[3,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-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 | 98.51% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.17% | 91.11% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.74% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.33% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.93% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.63% | 96.61% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.28% | 92.86% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.78% | 96.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.68% | 97.25% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.46% | 97.93% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.21% | 89.05% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.43% | 98.05% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 90.33% | 93.18% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.91% | 97.29% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.51% | 100.00% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 89.27% | 95.36% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 88.52% | 92.98% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.40% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.71% | 97.79% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.03% | 94.45% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 86.96% | 92.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.65% | 95.89% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.92% | 98.46% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 84.71% | 97.64% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.58% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.38% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.93% | 92.94% |
| CHEMBL204 | P00734 | Thrombin | 83.70% | 96.01% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.65% | 95.58% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.58% | 96.43% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.38% | 96.47% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.06% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.96% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.49% | 95.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.04% | 94.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.76% | 93.56% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 80.42% | 97.86% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.38% | 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.
| Agave utahensis |
| PubChem | 74976282 |
| LOTUS | LTS0212367 |
| wikiData | Q105157136 |