2-[6-[9,14-Dihydroxy-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 47625b3d-9283-4cad-bdf8-da972b048319 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | 2-[6-[9,14-dihydroxy-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H80O19/c1-20(8-9-28(65-40-36(59)33(56)31(54)24(16-48)62-40)43(4,5)66-41-37(60)34(57)32(55)25(17-49)63-41)29-22(51)15-45(7)26-14-21(50)38-42(2,3)27(64-39-35(58)30(53)23(52)18-61-39)10-11-47(38)19-46(26,47)13-12-44(29,45)6/h20-41,48-60H,8-19H2,1-7H3 |
| InChI Key | KSRIKWQOAPQQTE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H80O19 |
| Molecular Weight | 949.10 g/mol |
| Exact Mass | 948.52938032 g/mol |
| Topological Polar Surface Area (TPSA) | 318.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of 2-[6-[9,14-Dihydroxy-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/b153da80-86e2-11ee-a62e-8de12aad2fbb.jpg "2D Structure of 2-[6-[9,14-Dihydroxy-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.64% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.58% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.56% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.49% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.47% | 96.61% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.60% | 95.58% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 93.05% | 94.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.83% | 92.88% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 90.62% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.32% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.22% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.21% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.81% | 94.45% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 88.76% | 92.50% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.41% | 89.62% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.40% | 91.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.09% | 97.79% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.61% | 92.86% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 87.32% | 95.42% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.88% | 96.21% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.70% | 90.24% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.52% | 82.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.32% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.32% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.13% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.96% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.62% | 100.00% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 85.46% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.96% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.56% | 94.75% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.54% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.51% | 95.17% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 84.46% | 95.69% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.05% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.45% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.14% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.86% | 95.38% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.68% | 98.10% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 81.55% | 92.86% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.00% | 96.77% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.83% | 93.18% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.45% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.43% | 82.69% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.09% | 98.05% |
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.
| Astragalus amblolepis |
| PubChem | 162962574 |
| LOTUS | LTS0066018 |
| wikiData | Q105145554 |