[(1S,2S,4S,6S,7S,8R,9S,12S,13R,15R,16R,18R,19R)-18,19-dihydroxy-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] benzoate
| Internal ID | 4eeb887a-2ab9-4fd5-b79a-4449e792f78e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | [(1S,2S,4S,6S,7S,8R,9S,12S,13R,15R,16R,18R,19R)-18,19-dihydroxy-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] benzoate |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC(C5(C4(CC(C(C5)OC(=O)C6=CC=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C)O)O)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)OC |
| SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C[C@H]([C@@H](C5)OC(=O)C6=CC=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)O)C)O[C@]1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC |
| InChI | InChI=1S/C47H72O18/c1-22(21-60-42-39(55)37(53)35(51)31(19-48)63-42)11-14-47(59-5)23(2)34-28(65-47)16-27-25-15-33(50)46(58)18-30(61-41(57)24-9-7-6-8-10-24)29(17-45(46,4)26(25)12-13-44(27,34)3)62-43-40(56)38(54)36(52)32(20-49)64-43/h6-10,22-23,25-40,42-43,48-56,58H,11-21H2,1-5H3/t22-,23+,25-,26+,27+,28+,29-,30-,31-,32-,33-,34+,35-,36-,37+,38+,39-,40-,42-,43-,44+,45-,46+,47+/m1/s1 |
| InChI Key | MPIOEXVUTWALPU-INWOBBOUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H72O18 |
| Molecular Weight | 925.10 g/mol |
| Exact Mass | 924.47186544 g/mol |
| Topological Polar Surface Area (TPSA) | 284.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4S,6S,7S,8R,9S,12S,13R,15R,16R,18R,19R)-18,19-dihydroxy-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/d1be1710-8600-11ee-b830-1547f643ef04.jpg "2D Structure of [(1S,2S,4S,6S,7S,8R,9S,12S,13R,15R,16R,18R,19R)-18,19-dihydroxy-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] benzoate")
| 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 | 98.71% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.40% | 90.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 96.40% | 94.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.60% | 91.11% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 95.48% | 94.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.27% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.99% | 97.09% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 93.96% | 92.98% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.63% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.35% | 96.61% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 89.79% | 94.97% |
| CHEMBL5028 | O14672 | ADAM10 | 89.40% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.47% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.42% | 100.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.52% | 83.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.43% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.70% | 97.14% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.53% | 96.21% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.25% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.16% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.92% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.74% | 97.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.65% | 94.62% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.13% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.55% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.01% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.01% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.57% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.54% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.31% | 89.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.12% | 92.67% |
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.
| Allium giganteum |
| PubChem | 162960601 |
| LOTUS | LTS0074012 |
| wikiData | Q105169548 |