(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,6R)-2-methyl-6-[(1S,3S,4S,6S,8S,11S,12S,14S,15R,16R)-4,6,14-trihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoxy]oxane-3,4,5-triol
| Internal ID | ea62ac36-4909-433a-a689-de038aee2f61 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,6R)-2-methyl-6-[(1S,3S,4S,6S,8S,11S,12S,14S,15R,16R)-4,6,14-trihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC(CCC=C(C)COC1C(C(C(C(O1)CO)O)O)O)C2C(CC3(C2(CCC45C3CCC6C4(C5)C(CC(C6(C)C)O)O)C)C)O |
| SMILES (Isomeric) | C[C@H](CC/C=C(\C)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H]2[C@H](C[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)[C@H](C[C@@H](C6(C)C)O)O)C)C)O |
| InChI | InChI=1S/C36H60O9/c1-19(17-44-31-30(43)29(42)28(41)22(16-37)45-31)8-7-9-20(2)27-21(38)15-34(6)24-11-10-23-32(3,4)25(39)14-26(40)36(23)18-35(24,36)13-12-33(27,34)5/h8,20-31,37-43H,7,9-18H2,1-6H3/b19-8+/t20-,21+,22-,23+,24+,25+,26+,27+,28-,29+,30-,31-,33-,34+,35+,36-/m1/s1 |
| InChI Key | QHRWOFGFQWIHBX-BJCZWPLASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H60O9 |
| Molecular Weight | 636.90 g/mol |
| Exact Mass | 636.42373349 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,6R)-2-methyl-6-[(1S,3S,4S,6S,8S,11S,12S,14S,15R,16R)-4,6,14-trihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/ed897320-8639-11ee-aedd-43dc74db3bed.jpg "2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,6R)-2-methyl-6-[(1S,3S,4S,6S,8S,11S,12S,14S,15R,16R)-4,6,14-trihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoxy]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 | 97.60% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.36% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.04% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.24% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.11% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.15% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.16% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.64% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.97% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.95% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.70% | 91.24% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.79% | 98.10% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.55% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.95% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.90% | 97.79% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.43% | 96.95% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 84.68% | 95.69% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.19% | 94.62% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.66% | 96.21% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.08% | 95.93% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 82.96% | 96.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.87% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.83% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.75% | 92.88% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.47% | 95.38% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.32% | 93.10% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 82.26% | 99.17% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.21% | 98.05% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.17% | 89.05% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.15% | 95.58% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.07% | 90.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.91% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.65% | 82.50% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.59% | 97.47% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.44% | 92.86% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.24% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.17% | 96.77% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.97% | 89.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.94% | 98.03% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.53% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.52% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.47% | 89.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.46% | 95.71% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 80.11% | 92.86% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.00% | 85.14% |
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 mongholicus |
| PubChem | 101633739 |
| LOTUS | LTS0150286 |
| wikiData | Q105221125 |