2-[4-[16-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-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 | 4066e1ac-9622-4a95-bef1-35f3fc803e8d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[4-[16-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-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(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC |
| SMILES (Isomeric) | CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC |
| InChI | InChI=1S/C51H86O24/c1-20(18-67-45-41(64)37(60)35(58)30(15-52)70-45)8-11-51(66-5)21(2)33-29(75-51)13-25-23-7-6-22-12-28(26(55)14-50(22,4)24(23)9-10-49(25,33)3)69-47-42(65)39(62)43(32(17-54)72-47)73-48-44(38(61)36(59)31(16-53)71-48)74-46-40(63)34(57)27(56)19-68-46/h20-48,52-65H,6-19H2,1-5H3 |
| InChI Key | JRXOBENXPGUUEI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H86O24 |
| Molecular Weight | 1083.20 g/mol |
| Exact Mass | 1082.55090361 g/mol |
| Topological Polar Surface Area (TPSA) | 376.00 Ų |
| XlogP | -1.80 |
| There are no found synonyms. |
![2D Structure of 2-[4-[16-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-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/2023/11/6ee33d90-8618-11ee-9e20-5f656b82a242.jpg "2D Structure of 2-[4-[16-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-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 | 98.67% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.07% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.73% | 96.61% |
| CHEMBL204 | P00734 | Thrombin | 97.65% | 96.01% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.57% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.71% | 97.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.33% | 92.86% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 93.21% | 92.98% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.78% | 96.21% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.31% | 98.10% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.13% | 97.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.90% | 97.25% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 91.82% | 93.18% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.81% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.46% | 98.05% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.25% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.95% | 94.45% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 89.63% | 95.36% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 89.45% | 92.38% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.99% | 95.58% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 88.14% | 97.86% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.45% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.10% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.84% | 95.50% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.33% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.11% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.86% | 89.05% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.47% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.34% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.93% | 97.79% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.71% | 92.88% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.68% | 97.14% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.68% | 92.78% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.13% | 92.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.98% | 96.47% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.66% | 92.94% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.66% | 97.33% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.36% | 99.17% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.19% | 91.03% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 80.74% | 99.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.67% | 86.92% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.59% | 96.38% |
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 | 74932482 |
| LOTUS | LTS0236498 |
| wikiData | Q105134161 |