2-[[14-Hydroxy-15-[5-hydroxy-6-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | c796a260-27d7-48b4-bd20-6d791715ffb4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | 2-[[14-hydroxy-15-[5-hydroxy-6-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC(CCC(C(C)(C)OC1C(C(C(C(O1)CO)O)O)O)O)C2C(CC3(C2(CCC45C3CC(C6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)O |
| SMILES (Isomeric) | CC(CCC(C(C)(C)OC1C(C(C(C(O1)CO)O)O)O)O)C2C(CC3(C2(CCC45C3CC(C6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)O |
| InChI | InChI=1S/C47H80O19/c1-20(8-9-27(52)43(4,5)66-41-37(60)34(57)32(55)25(17-49)64-41)29-21(50)15-45(7)26-14-23(62-40-36(59)33(56)31(54)24(16-48)63-40)38-42(2,3)28(65-39-35(58)30(53)22(51)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 | POTCIIJZZPWCOM-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-[[14-Hydroxy-15-[5-hydroxy-6-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/c8584000-848c-11ee-a9d3-a904fd76dbcf.jpg "2D Structure of 2-[[14-Hydroxy-15-[5-hydroxy-6-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]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 | 99.44% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.87% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.62% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 96.33% | 95.58% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.93% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 94.49% | 94.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 94.11% | 92.88% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.59% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.29% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.27% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.22% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.39% | 97.79% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 89.73% | 95.69% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.08% | 91.24% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.85% | 96.47% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 88.58% | 99.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 88.56% | 82.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.32% | 96.21% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.30% | 97.14% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 88.26% | 100.00% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 87.08% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.59% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.11% | 98.05% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.07% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.02% | 91.07% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.00% | 92.86% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 85.64% | 92.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.62% | 95.38% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.50% | 90.24% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.44% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.24% | 89.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.13% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.99% | 94.75% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.90% | 98.10% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 84.71% | 92.98% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.37% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.67% | 91.03% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.54% | 96.77% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.52% | 93.18% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 83.41% | 92.86% |
| CHEMBL3589 | P55263 | Adenosine kinase | 83.05% | 98.05% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.30% | 94.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.00% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.93% | 92.94% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.86% | 97.29% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.85% | 97.64% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.56% | 95.71% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.49% | 97.50% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.47% | 92.78% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.14% | 89.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.43% | 95.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.39% | 95.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.14% | 86.33% |
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 aureus |
| Astragalus dissectus |
| PubChem | 75985736 |
| LOTUS | LTS0053993 |
| wikiData | Q105212643 |