[(3S,4S,5R,8S,10R,12S,15Z,20R,22S,23S,24R)-10,12-diacetyloxy-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,20,22-trihydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-8-yl] acetate
| Internal ID | 305107a8-9ccc-49a2-98e3-d748891a8af7 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(3S,4S,5R,8S,10R,12S,15Z,20R,22S,23S,24R)-10,12-diacetyloxy-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,20,22-trihydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-8-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H72O13/c1-11-14-36(52-31(7)44)21-27(3)22-41-29(5)40(49)23-35(48)16-13-12-15-26(2)17-19-37(53-32(8)45)24-39(55-34(10)47)25-38(54-33(9)46)20-18-28(4)42(50)30(6)43(51)56-41/h15,22,28-30,35-42,48-50H,11-14,16-21,23-25H2,1-10H3/b26-15-,27-22+/t28-,29+,30+,35-,36-,37+,38+,39+,40+,41-,42+/m1/s1 |
| InChI Key | YSRKJBBLDLGINZ-CJFAINIPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C43H72O13 |
| Molecular Weight | 797.00 g/mol |
| Exact Mass | 796.49729235 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 6.80 |
| There are no found synonyms. |
![2D Structure of [(3S,4S,5R,8S,10R,12S,15Z,20R,22S,23S,24R)-10,12-diacetyloxy-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,20,22-trihydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-8-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8bd754a0-8691-11ee-93d3-ed6c55c94b8d.jpg "2D Structure of [(3S,4S,5R,8S,10R,12S,15Z,20R,22S,23S,24R)-10,12-diacetyloxy-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,20,22-trihydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-8-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.38% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.71% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.49% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.96% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.90% | 96.38% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 94.20% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.12% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.43% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.43% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.97% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.86% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.08% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.12% | 92.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.93% | 89.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.84% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.33% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.03% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.65% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.82% | 91.49% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.58% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.53% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.37% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.10% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.57% | 96.77% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.28% | 96.47% |
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 | 53342618 |
| LOTUS | LTS0191214 |
| wikiData | Q105360596 |