2-[4-Hydroxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[[7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | c891eb67-bbd9-4310-b4f3-7dfbab6b4a12 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[4-hydroxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[[7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8C7C(=C(O8)CCC(C)COC9C(C(C(C(O9)CO)O)O)O)C)C)C)CO)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8C7C(=C(O8)CCC(C)COC9C(C(C(C(O9)CO)O)O)O)C)C)C)CO)O)O)O |
| InChI | InChI=1S/C51H82O21/c1-20(19-64-46-40(60)39(59)36(56)31(17-52)69-46)7-10-29-21(2)33-30(68-29)16-28-26-9-8-24-15-25(11-13-50(24,5)27(26)12-14-51(28,33)6)67-49-45(72-48-42(62)38(58)35(55)23(4)66-48)43(63)44(32(18-53)70-49)71-47-41(61)37(57)34(54)22(3)65-47/h8,20,22-23,25-28,30-49,52-63H,7,9-19H2,1-6H3 |
| InChI Key | MDCUMTGKKLOMCW-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C51H82O21 |
| Molecular Weight | 1031.20 g/mol |
| Exact Mass | 1030.53485962 g/mol |
| Topological Polar Surface Area (TPSA) | 326.00 Ų |
| XlogP | -1.00 |
| 102115-79-7 |
| Protogracellin;Pseudo-protodioscin |
| BCP12667 |
![2D Structure of 2-[4-Hydroxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[[7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2461ff40-8596-11ee-9bbe-d157d9152355.jpg "2D Structure of 2-[4-Hydroxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[[7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-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 | 98.13% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.44% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.02% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.95% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.49% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.14% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.28% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.04% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.58% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.10% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.07% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.96% | 93.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.37% | 94.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.33% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.30% | 89.05% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.07% | 96.61% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.82% | 91.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.81% | 97.79% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.99% | 97.36% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.72% | 98.95% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.51% | 98.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.34% | 94.45% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.11% | 96.37% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.76% | 97.33% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.54% | 86.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.24% | 85.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.17% | 93.18% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.10% | 96.90% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.93% | 95.92% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 80.33% | 91.65% |
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.
| Asparagus cochinchinensis |
| Borassus flabellifer |
| Dioscorea panthaica |
| Smilax china |
| Smilax excelsa |
| Smilax menispermoidea |
| Trachycarpus fortunei |
| Tribulus terrestris |
| PubChem | 73817989 |
| LOTUS | LTS0245585 |
| wikiData | Q105161600 |