[hydroxy-(3,4,5,6-tetrahydroxyoxan-2-yl)methyl] (2S,4S,8S,9S,10S,12R,13R,16R,17S,18R)-16-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-9,13,17-trimethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylate
| Internal ID | ac80620d-644c-449a-b41d-b083ac983a07 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [hydroxy-(3,4,5,6-tetrahydroxyoxan-2-yl)methyl] (2S,4S,8S,9S,10S,12R,13R,16R,17S,18R)-16-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-9,13,17-trimethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H56O16/c1-17(2)12-20(43)13-21-28-24(54-33(21)48)15-40(16-52-18(3)41)22-8-9-25-37(5,23(22)14-26(44)39(28,40)7)11-10-27(53-19(4)42)38(25,6)36(51)56-35(50)32-30(46)29(45)31(47)34(49)55-32/h8,12,21,23-32,34-35,44-47,49-50H,9-11,13-16H2,1-7H3/t21?,23-,24-,25+,26-,27+,28+,29?,30?,31?,32?,34?,35?,37+,38-,39-,40-/m0/s1 |
| InChI Key | OFNICMQDIZMTMH-VBXUUVICSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C40H56O16 |
| Molecular Weight | 792.90 g/mol |
| Exact Mass | 792.35683569 g/mol |
| Topological Polar Surface Area (TPSA) | 253.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of [hydroxy-(3,4,5,6-tetrahydroxyoxan-2-yl)methyl] (2S,4S,8S,9S,10S,12R,13R,16R,17S,18R)-16-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-9,13,17-trimethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/a99124b0-864e-11ee-8151-97c1fba82182.jpg "2D Structure of [hydroxy-(3,4,5,6-tetrahydroxyoxan-2-yl)methyl] (2S,4S,8S,9S,10S,12R,13R,16R,17S,18R)-16-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-9,13,17-trimethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylate")
| 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 | 99.52% | 96.09% |
| CHEMBL204 | P00734 | Thrombin | 98.56% | 96.01% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.96% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.07% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.82% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.26% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.23% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.85% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.18% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.41% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.37% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.89% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.78% | 86.33% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 88.38% | 91.65% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 88.30% | 97.28% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.67% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.11% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 85.51% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.92% | 93.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.36% | 89.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.30% | 91.07% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.62% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.52% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.35% | 97.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.49% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.66% | 92.50% |
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.
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| There are no matching plants. |
| PubChem | 163052980 |
| LOTUS | LTS0078080 |
| wikiData | Q105191289 |