[6-[[17-(1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-5-yl)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
| Internal ID | 1b579d09-1934-4650-b11b-39ea7eb56579 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [6-[[17-(1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-5-yl)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC1COC2(C1(C3C(O2)C(C(O3)O)C4CC=C5C4(CCC6=C5CCC7C6(CCC(C7)OC8C(C(C(C(O8)COC(=O)C)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)O)C |
| SMILES (Isomeric) | CC1COC2(C1(C3C(O2)C(C(O3)O)C4CC=C5C4(CCC6=C5CCC7C6(CCC(C7)OC8C(C(C(C(O8)COC(=O)C)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)O)C |
| InChI | InChI=1S/C43H64O17/c1-18-16-54-42(5)43(18,52)36-34(60-42)28(37(51)59-36)25-9-8-23-22-7-6-20-14-21(10-12-40(20,3)24(22)11-13-41(23,25)4)55-39-35(32(49)30(47)27(57-39)17-53-19(2)45)58-38-33(50)31(48)29(46)26(15-44)56-38/h8,18,20-21,25-39,44,46-52H,6-7,9-17H2,1-5H3 |
| InChI Key | XECZGHYNEQOORF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H64O17 |
| Molecular Weight | 853.00 g/mol |
| Exact Mass | 852.41435057 g/mol |
| Topological Polar Surface Area (TPSA) | 253.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of [6-[[17-(1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-5-yl)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e34b4e60-86ca-11ee-8a89-b9562168ff46.jpg "2D Structure of [6-[[17-(1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-5-yl)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.93% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.79% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.69% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.66% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.07% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.82% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.39% | 96.61% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.16% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.91% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.84% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.84% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.23% | 94.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.49% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.43% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.31% | 94.33% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.15% | 94.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.53% | 94.62% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.29% | 94.80% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.46% | 95.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.12% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.78% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.98% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.50% | 92.50% |
| CHEMBL5028 | O14672 | ADAM10 | 83.04% | 97.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.99% | 94.75% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.52% | 94.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.34% | 96.43% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.23% | 96.77% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.12% | 93.04% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.90% | 97.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.85% | 96.90% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.16% | 91.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.93% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.76% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.20% | 94.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.14% | 96.95% |
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.
| Vernonia colorata |
| PubChem | 72823569 |
| LOTUS | LTS0052216 |
| wikiData | Q105326260 |