2-[5-Hydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | df782fd1-62e2-4327-b41c-c0df195442c2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[5-hydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C50H82O23/c1-19-7-10-50(66-16-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(53)13-49(21,4)23(22)8-9-48(24,32)3)67-45-40(62)38(60)35(57)31(70-45)18-65-47-43(72-46-41(63)37(59)34(56)29(14-51)68-46)42(36(58)30(15-52)69-47)71-44-39(61)33(55)26(54)17-64-44/h19-47,51-63H,5-18H2,1-4H3 |
| InChI Key | KXUUBVSWDFEXSQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C50H82O23 |
| Molecular Weight | 1051.20 g/mol |
| Exact Mass | 1050.52468886 g/mol |
| Topological Polar Surface Area (TPSA) | 355.00 Ų |
| XlogP | -1.30 |
| There are no found synonyms. |
![2D Structure of 2-[5-Hydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/48c880e0-8492-11ee-a9a0-b16adafb4851.jpg "2D Structure of 2-[5-Hydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-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 | 98.60% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.97% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.86% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.00% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.92% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 94.52% | 97.93% |
| CHEMBL204 | P00734 | Thrombin | 93.82% | 96.01% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 93.25% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.05% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.27% | 96.21% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.00% | 98.10% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 91.00% | 97.86% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.29% | 96.77% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.09% | 92.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.84% | 97.25% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 88.87% | 95.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.76% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.03% | 92.86% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.63% | 93.04% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.14% | 89.05% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.95% | 97.28% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.86% | 86.92% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.52% | 100.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.83% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.45% | 96.95% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.41% | 95.58% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.18% | 95.83% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.68% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.25% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.10% | 95.89% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 81.76% | 96.67% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.11% | 92.94% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.03% | 80.33% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.00% | 93.18% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.96% | 92.98% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 80.91% | 100.00% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 80.07% | 97.78% |
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.
| Dichelostemma multiflorum |
| PubChem | 14464384 |
| LOTUS | LTS0088471 |
| wikiData | Q105147537 |