2-[4,5-Dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)-6-[[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]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | a35ee5d4-9d5e-47bd-800f-31a59033c733 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)-6-[[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]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)OC8C(C(C(C(O8)C)O)O)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)OC |
| SMILES (Isomeric) | CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)OC8C(C(C(C(O8)C)O)O)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)OC |
| InChI | InChI=1S/C58H96O26/c1-22(21-74-51-43(68)41(66)38(63)33(19-59)79-51)11-16-58(73-8)23(2)35-32(84-58)18-31-29-10-9-27-17-28(12-14-56(27,6)30(29)13-15-57(31,35)7)78-55-50(83-53-45(70)40(65)37(62)25(4)76-53)47(72)49(34(20-60)80-55)82-54-46(71)42(67)48(26(5)77-54)81-52-44(69)39(64)36(61)24(3)75-52/h9,22-26,28-55,59-72H,10-21H2,1-8H3 |
| InChI Key | QOMDDBWJPPDIMF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C58H96O26 |
| Molecular Weight | 1209.40 g/mol |
| Exact Mass | 1208.61898316 g/mol |
| Topological Polar Surface Area (TPSA) | 394.00 Ų |
| XlogP | -1.80 |
| There are no found synonyms. |
![2D Structure of 2-[4,5-Dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)-6-[[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]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/26856500-85c6-11ee-b275-cdd6f0431daa.jpg "2D Structure of 2-[4,5-Dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)-6-[[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]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.02% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.68% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.74% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.32% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.15% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.75% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.98% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.33% | 97.25% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.36% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.35% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.31% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.81% | 93.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.27% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.29% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.92% | 94.73% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.92% | 98.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.83% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.99% | 94.08% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.81% | 98.10% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.71% | 94.75% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.68% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.00% | 100.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.98% | 98.46% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.50% | 94.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.40% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 82.06% | 95.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.77% | 97.79% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.42% | 96.43% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.30% | 93.18% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.85% | 97.29% |
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.
| Dioscorea pseudojaponica |
| Phoenix dactylifera |
| Phoenix rupicola |
| Rhapis humilis |
| Trachycarpus fortunei |
| PubChem | 73157218 |
| LOTUS | LTS0126352 |
| wikiData | Q105224995 |