6-Methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-one
| Internal ID | 71df492b-e847-477e-b6ef-f84998b96106 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-one |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(=O)C5)C)C)OC1(CCC(C)COC6C(C(C(C(O6)CO)O)O)O)OC |
| SMILES (Isomeric) | CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(=O)C5)C)C)OC1(CCC(C)COC6C(C(C(C(O6)CO)O)O)O)OC |
| InChI | InChI=1S/C34H56O9/c1-18(17-41-31-30(39)29(38)28(37)26(16-35)42-31)8-13-34(40-5)19(2)27-25(43-34)15-24-22-7-6-20-14-21(36)9-11-32(20,3)23(22)10-12-33(24,27)4/h18-20,22-31,35,37-39H,6-17H2,1-5H3 |
| InChI Key | BDENGJXHUIIQRH-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C34H56O9 |
| Molecular Weight | 608.80 g/mol |
| Exact Mass | 608.39243336 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of 6-Methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-one](https://plantaedb.com/storage/docs/compounds/2023/11/1e83f260-8319-11ee-926c-533c9a9ca310.jpg "2D Structure of 6-Methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-one")
| 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 | 98.59% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.13% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.98% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.33% | 100.00% |
| CHEMBL204 | P00734 | Thrombin | 91.92% | 96.01% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.47% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.66% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.63% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.26% | 94.45% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.74% | 93.18% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.54% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.28% | 98.10% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.70% | 96.61% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.13% | 89.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.00% | 95.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.16% | 92.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.21% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.10% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.22% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.20% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.09% | 90.71% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.05% | 92.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.04% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.74% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.34% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.27% | 94.73% |
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.
| Solanum torvum |
| PubChem | 131751002 |
| LOTUS | LTS0225276 |
| wikiData | Q104923984 |