[16-[3-[5-[4-[3,5-Dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate
| Internal ID | bf9f4593-d6b6-42ac-968a-b0f0117edabd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC67C(C(CC6(C5=CCC4C3(C)C)C)OC(=O)C)C(OC7=O)(C)CC(=O)CC(C)C)C)O)O)OC8C(C(C(CO8)O)O)O)O)OC9C(C(C(CO9)O)OC1C(C(C(C(O1)CO)O)OC)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC67C(C(CC6(C5=CCC4C3(C)C)C)OC(=O)C)C(OC7=O)(C)CC(=O)CC(C)C)C)O)O)OC8C(C(C(CO8)O)O)O)O)OC9C(C(C(CO9)O)OC1C(C(C(C(O1)CO)O)OC)O)O |
| InChI | InChI=1S/C60H94O27/c1-24(2)17-27(63)18-59(9)49-33(80-26(4)62)19-58(8)29-11-12-35-56(5,6)36(14-15-57(35,7)28(29)13-16-60(49,58)55(74)87-59)82-53-47(38(68)31(65)22-78-53)86-54-48(85-50-40(70)37(67)30(64)21-76-50)41(71)44(25(3)79-54)83-51-42(72)45(32(66)23-77-51)84-52-43(73)46(75-10)39(69)34(20-61)81-52/h11,24-25,28,30-54,61,64-73H,12-23H2,1-10H3 |
| InChI Key | PJJCBSONDKGLJN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C60H94O27 |
| Molecular Weight | 1247.40 g/mol |
| Exact Mass | 1246.59824772 g/mol |
| Topological Polar Surface Area (TPSA) | 394.00 Ų |
| XlogP | -1.80 |
| There are no found synonyms. |
![2D Structure of [16-[3-[5-[4-[3,5-Dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9269d3b0-859a-11ee-a0ad-2340d402ad3c.jpg "2D Structure of [16-[3-[5-[4-[3,5-Dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] 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 | 99.32% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.32% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.30% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.26% | 94.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.43% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.87% | 97.25% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.87% | 97.36% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.46% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.23% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.07% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.87% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.42% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.30% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.91% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.80% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.33% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.28% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.81% | 97.28% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 85.02% | 94.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.52% | 95.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.28% | 90.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.07% | 90.08% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.57% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.11% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.76% | 99.23% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.40% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.35% | 91.07% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.72% | 89.67% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.68% | 95.93% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.13% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.27% | 96.00% |
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.
| Micromeles japonica |
| PubChem | 73813269 |
| LOTUS | LTS0191928 |
| wikiData | Q105209996 |