[10-[3-[3,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-20-formyl-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-22-yl] acetate
| Internal ID | 192c7074-2f82-406f-b3e4-7018250dcf71 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [10-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-20-formyl-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-22-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC(CC2C13COC24CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)O)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)(C)C=O |
| SMILES (Isomeric) | CC(=O)OC1CC(CC2C13COC24CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)O)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)(C)C=O |
| InChI | InChI=1S/C60H96O29/c1-24(65)81-35-16-55(4,22-64)14-32-59(35)23-80-60(32)13-9-31-56(5)11-10-34(54(2,3)30(56)8-12-57(31,6)58(60,7)15-33(59)67)86-52-47(89-51-45(77)42(74)46(28(19-63)84-51)87-50-44(76)40(72)37(69)26(17-61)82-50)39(71)29(21-79-52)85-53-48(41(73)38(70)27(18-62)83-53)88-49-43(75)36(68)25(66)20-78-49/h22,25-53,61-63,66-77H,8-21,23H2,1-7H3 |
| InChI Key | DVBNHNSXAJHMMO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C60H96O29 |
| Molecular Weight | 1281.40 g/mol |
| Exact Mass | 1280.60372702 g/mol |
| Topological Polar Surface Area (TPSA) | 448.00 Ų |
| XlogP | -3.60 |
| There are no found synonyms. |
![2D Structure of [10-[3-[3,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-20-formyl-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-22-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4210d610-861c-11ee-aedb-9d24e448fba4.jpg "2D Structure of [10-[3-[3,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-20-formyl-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-22-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.04% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.34% | 91.11% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 93.68% | 91.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.85% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.26% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.59% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.40% | 94.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.28% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.27% | 98.10% |
| CHEMBL5028 | O14672 | ADAM10 | 86.18% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.90% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.65% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.51% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.48% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.42% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.10% | 89.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.88% | 98.75% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.64% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.48% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.30% | 92.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.67% | 97.28% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.64% | 91.07% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.21% | 97.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.97% | 96.61% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.51% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.07% | 95.89% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.31% | 97.47% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.09% | 95.92% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.62% | 82.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.45% | 93.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.31% | 89.05% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.23% | 99.17% |
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.
| Androsace umbellata |
| PubChem | 13890546 |
| LOTUS | LTS0192975 |
| wikiData | Q104989796 |