[(1R,3R,4S,6S,8S,9R,10R,12R,13S,14R,15R)-1,8,12,14,15-pentaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-10-(2-methylpropoxy)-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] acetate
Internal ID | e7804da1-b944-4bb5-ad03-1cee41f18c8f |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
IUPAC Name | [(1R,3R,4S,6S,8S,9R,10R,12R,13S,14R,15R)-1,8,12,14,15-pentaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-10-(2-methylpropoxy)-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] acetate |
SMILES (Canonical) | CC1C2C(O2)C(C(C(C(C(=C)C(C3C(C(CC3(C1=O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C)OCC(C)C)OC(=O)C)OC(=O)C)(C)C |
SMILES (Isomeric) | C[C@@H]1[C@H]2[C@@H](O2)C([C@@H]([C@@H]([C@@H](C(=C)[C@@H]([C@H]3[C@H]([C@](C[C@@]3(C1=O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C)OCC(C)C)OC(=O)C)OC(=O)C)(C)C |
InChI | InChI=1S/C36H52O15/c1-16(2)14-44-27-17(3)26(45-19(5)37)25-31(47-21(7)39)35(13,50-23(9)41)15-36(25,51-24(10)42)30(43)18(4)28-32(49-28)34(11,12)33(48-22(8)40)29(27)46-20(6)38/h16,18,25-29,31-33H,3,14-15H2,1-2,4-13H3/t18-,25+,26+,27-,28+,29-,31-,32-,33-,35-,36-/m1/s1 |
InChI Key | BKVBYHVSLQCIAC-HJCTZPCHSA-N |
Popularity | 0 references in papers |
Molecular Formula | C36H52O15 |
Molecular Weight | 724.80 g/mol |
Exact Mass | 724.33062095 g/mol |
Topological Polar Surface Area (TPSA) | 197.00 Ų |
XlogP | 2.60 |
There are no found synonyms. |
![2D Structure of [(1R,3R,4S,6S,8S,9R,10R,12R,13S,14R,15R)-1,8,12,14,15-pentaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-10-(2-methylpropoxy)-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] acetate 2D Structure of [(1R,3R,4S,6S,8S,9R,10R,12R,13S,14R,15R)-1,8,12,14,15-pentaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-10-(2-methylpropoxy)-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3ada8db0-855e-11ee-af7e-732ee1327dea.jpg)
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 |
---|---|---|---|---|
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.30% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.65% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 96.17% | 98.95% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.16% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.64% | 97.25% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.00% | 86.33% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.87% | 96.47% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.41% | 85.14% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.77% | 91.19% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.73% | 89.50% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.55% | 89.34% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.74% | 89.05% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.77% | 82.69% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.38% | 97.14% |
CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.68% | 92.78% |
CHEMBL5028 | O14672 | ADAM10 | 80.60% | 97.50% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.22% | 96.77% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.03% | 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.
To see more specific details click the taxa you are interested in.
Euphorbia esula |
PubChem | 163001809 |
LOTUS | LTS0102552 |
wikiData | Q104937798 |