[(1R,2S,3S,6S,7R,8S,9S,13S)-3,6-dihydroxy-2,6-dimethyl-10-methylidene-8-(2-methylpropanoyloxy)-11-oxo-12-oxatricyclo[7.3.1.02,7]tridecan-13-yl] (E)-2-methylbut-2-enoate
Internal ID | 40a99c1a-d007-450b-8452-870ae3bfb31d |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
IUPAC Name | [(1R,2S,3S,6S,7R,8S,9S,13S)-3,6-dihydroxy-2,6-dimethyl-10-methylidene-8-(2-methylpropanoyloxy)-11-oxo-12-oxatricyclo[7.3.1.02,7]tridecan-13-yl] (E)-2-methylbut-2-enoate |
SMILES (Canonical) | CC=C(C)C(=O)OC1C2C(C3C(CCC(C3(C1OC(=O)C2=C)C)O)(C)O)OC(=O)C(C)C |
SMILES (Isomeric) | C/C=C(\C)/C(=O)O[C@H]1[C@@H]2[C@@H]([C@@H]3[C@@](CC[C@@H]([C@]3([C@H]1OC(=O)C2=C)C)O)(C)O)OC(=O)C(C)C |
InChI | InChI=1S/C24H34O8/c1-8-12(4)21(27)31-17-15-13(5)22(28)32-19(17)24(7)14(25)9-10-23(6,29)18(24)16(15)30-20(26)11(2)3/h8,11,14-19,25,29H,5,9-10H2,1-4,6-7H3/b12-8+/t14-,15-,16-,17-,18+,19-,23-,24+/m0/s1 |
InChI Key | JOTJIQAFSVPANH-MDOHBNOUSA-N |
Popularity | 0 references in papers |
Molecular Formula | C24H34O8 |
Molecular Weight | 450.50 g/mol |
Exact Mass | 450.22536804 g/mol |
Topological Polar Surface Area (TPSA) | 119.00 Ų |
XlogP | 2.90 |
There are no found synonyms. |
![2D Structure of [(1R,2S,3S,6S,7R,8S,9S,13S)-3,6-dihydroxy-2,6-dimethyl-10-methylidene-8-(2-methylpropanoyloxy)-11-oxo-12-oxatricyclo[7.3.1.02,7]tridecan-13-yl] (E)-2-methylbut-2-enoate 2D Structure of [(1R,2S,3S,6S,7R,8S,9S,13S)-3,6-dihydroxy-2,6-dimethyl-10-methylidene-8-(2-methylpropanoyloxy)-11-oxo-12-oxatricyclo[7.3.1.02,7]tridecan-13-yl] (E)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/438277a0-8157-11ee-a60e-9dce3a1973c2.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 |
---|---|---|---|---|
CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.25% | 90.17% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.66% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.39% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.74% | 97.25% |
CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.52% | 85.30% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.80% | 91.07% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.69% | 99.23% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.51% | 92.62% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.16% | 95.56% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.88% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.36% | 89.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.25% | 97.09% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.08% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.38% | 86.33% |
CHEMBL2581 | P07339 | Cathepsin D | 85.15% | 98.95% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.82% | 91.19% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.81% | 91.24% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.76% | 100.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.28% | 97.14% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.23% | 92.88% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.51% | 93.00% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.42% | 82.69% |
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.
Sphagneticola trilobata |
PubChem | 23583541 |
LOTUS | LTS0118547 |
wikiData | Q105132522 |