{5b-[(2,3-Dimethylbutanoyl)oxy]-9a-(dodecanoyloxy)-5,5a-dihydroxy-1,1,6a,8-tetramethyl-10-oxo-1a,2,5,5a,5b,6a,7,8,9,9a-decahydro-1h-2,7a-methanocyclopropa[5',6']cyclodeca[1',2':3,4]cyclopenta[1,2-b]oxiren-4-yl}methyl hexadecanoate
| Internal ID | 3cdd4feb-2ca0-4366-ac6c-4e0b24439580 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [5-(2,3-dimethylbutanoyloxy)-13-dodecanoyloxy-6,7-dihydroxy-3,12,12,15-tetramethyl-16-oxo-4-oxapentacyclo[8.5.1.01,6.03,5.011,13]hexadec-8-en-8-yl]methyl hexadecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H90O10/c1-10-12-14-16-18-20-21-22-23-25-26-28-30-32-43(55)61-36-41-34-42-45-49(7,8)52(45,62-44(56)33-31-29-27-24-19-17-15-13-11-2)35-39(5)51(47(42)58)37-50(9)54(64-50,53(51,60)46(41)57)63-48(59)40(6)38(3)4/h34,38-40,42,45-46,57,60H,10-33,35-37H2,1-9H3 |
| InChI Key | HHACYVPWGSDXCM-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C54H90O10 |
| Molecular Weight | 899.30 g/mol |
| Exact Mass | 898.65339906 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 14.10 |
| [5-(2,3-Dimethylbutanoyloxy)-13-dodecanoyloxy-6,7-dihydroxy-3,12,12,15-tetramethyl-16-oxo-4-oxapentacyclo[8.5.1.01,6.03,5.011,13]hexadec-8-en-8-yl]methyl hexadecanoate |
| {5b-[(2,3-dimethylbutanoyl)oxy]-9a-(dodecanoyloxy)-5,5a-dihydroxy-1,1,6a,8-tetramethyl-10-oxo-1a,2,5,5a,5b,6a,7,8,9,9a-decahydro-1h-2,7a-methanocyclopropa[5',6']cyclodeca[1',2':3,4]cyclopenta[1,2-b]oxiren-4-yl}methyl hexadecanoate |
| DTXSID60929182 |
| Hexadecanoic acid, (8-(2,3-dimethyl-1-oxobutoxy)-1a,2,2a,3a,4,5,8a,9-octahydro-8a,9-dihydroxy-3,3,5,7-tetramethyl-10-oxo-3a-((1-oxododecyl)oxy)-3H-2,5a-methanocyclopenta(4,5)cyclopropa(8,9)cyclodec(1,2-b)oxiren-9a(8H)-yl)methyl ester |
![2D Structure of {5b-[(2,3-Dimethylbutanoyl)oxy]-9a-(dodecanoyloxy)-5,5a-dihydroxy-1,1,6a,8-tetramethyl-10-oxo-1a,2,5,5a,5b,6a,7,8,9,9a-decahydro-1h-2,7a-methanocyclopropa[5',6']cyclodeca[1',2':3,4]cyclopenta[1,2-b]oxiren-4-yl}methyl hexadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/4d73c1a0-8716-11ee-b529-f3c02bc226bc.jpg "2D Structure of {5b-[(2,3-Dimethylbutanoyl)oxy]-9a-(dodecanoyloxy)-5,5a-dihydroxy-1,1,6a,8-tetramethyl-10-oxo-1a,2,5,5a,5b,6a,7,8,9,9a-decahydro-1h-2,7a-methanocyclopropa[5',6']cyclodeca[1',2':3,4]cyclopenta[1,2-b]oxiren-4-yl}methyl hexadecanoate")
| 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 | 98.75% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.32% | 91.11% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 98.05% | 98.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.91% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 97.06% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.73% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.54% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.03% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.11% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.10% | 90.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.43% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.32% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.26% | 90.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.23% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.94% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.89% | 99.23% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.31% | 92.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.02% | 93.56% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.69% | 82.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.27% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.80% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.94% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.29% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.69% | 90.71% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.45% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.75% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.70% | 94.45% |
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 kansui |
| PubChem | 160018 |
| LOTUS | LTS0184174 |
| wikiData | Q82904023 |