[(1R,3S,4S,6S,8S,11S,12S,14S,15R,16R,17R)-4,14,17-trihydroxy-7,7,12,16-tetramethyl-15-[(E,2R)-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
| Internal ID | 55ce0c9f-3c6b-4687-962f-9e89b0eabfa9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | [(1R,3S,4S,6S,8S,11S,12S,14S,15R,16R,17R)-4,14,17-trihydroxy-7,7,12,16-tetramethyl-15-[(E,2R)-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate |
| SMILES (Canonical) | CC(CCC=C(C)COC1C(C(C(C(O1)CO)O)O)O)C2C(CC3(C2(C(CC45C3CCC6C4(C5)C(CC(C6(C)C)OC(=O)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([C@@H](C[C@]45[C@H]3CC[C@@H]6[C@]4(C5)[C@H](C[C@@H](C6(C)C)OC(=O)C)O)O)C)C)O |
| InChI | InChI=1S/C38H62O11/c1-19(17-47-33-32(46)31(45)30(44)23(16-39)49-33)9-8-10-20(2)29-22(41)14-35(6)25-12-11-24-34(4,5)28(48-21(3)40)13-26(42)38(24)18-37(25,38)15-27(43)36(29,35)7/h9,20,22-33,39,41-46H,8,10-18H2,1-7H3/b19-9+/t20-,22+,23-,24+,25+,26+,27-,28+,29+,30-,31+,32-,33-,35+,36-,37+,38-/m1/s1 |
| InChI Key | CIVDQOCZTFSCLN-JLJAYOJSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H62O11 |
| Molecular Weight | 694.90 g/mol |
| Exact Mass | 694.42921279 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of [(1R,3S,4S,6S,8S,11S,12S,14S,15R,16R,17R)-4,14,17-trihydroxy-7,7,12,16-tetramethyl-15-[(E,2R)-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2bb27520-80c3-11ee-89c2-f914ae17749b.jpg "2D Structure of [(1R,3S,4S,6S,8S,11S,12S,14S,15R,16R,17R)-4,14,17-trihydroxy-7,7,12,16-tetramethyl-15-[(E,2R)-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.79% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.56% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.99% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.93% | 96.61% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.94% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.59% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.49% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 92.85% | 91.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.96% | 98.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.50% | 89.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 89.12% | 82.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.63% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.83% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.53% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.31% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.16% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.68% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.61% | 91.19% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 86.20% | 97.47% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.14% | 95.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.92% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.76% | 96.77% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.33% | 95.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.30% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.21% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.81% | 96.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.47% | 98.75% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.33% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.13% | 100.00% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 83.96% | 97.88% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.92% | 98.10% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.61% | 92.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.76% | 93.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.94% | 95.58% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.57% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.39% | 92.62% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.13% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.99% | 96.21% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 80.91% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.82% | 89.34% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.50% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.45% | 95.89% |
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 | 101633174 |
| LOTUS | LTS0030052 |
| wikiData | Q104960465 |