Ocobullenone
| Internal ID | 0d286256-2a36-48e6-b7f4-44b0dbed884e |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | (1R,8R,9R,10R)-9-(7-methoxy-1,3-benzodioxol-5-yl)-10-methyl-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one |
| SMILES (Canonical) | CC1C(C2(CC13C(=CC2=O)OCO3)CC=C)C4=CC5=C(C(=C4)OC)OCO5 |
| SMILES (Isomeric) | C[C@@H]1[C@@H]([C@]2(C[C@]13C(=CC2=O)OCO3)CC=C)C4=CC5=C(C(=C4)OC)OCO5 |
| InChI | InChI=1S/C21H22O6/c1-4-5-20-9-21(17(8-16(20)22)25-11-27-21)12(2)18(20)13-6-14(23-3)19-15(7-13)24-10-26-19/h4,6-8,12,18H,1,5,9-11H2,2-3H3/t12-,18-,20+,21-/m1/s1 |
| InChI Key | VMBFNOIPGQFDTB-XFHMVGKKSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C21H22O6 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 63.20 Ų |
| XlogP | 2.80 |
| 149990-50-1 |
| (1R,8R,9R,10R)-9-(7-methoxy-1,3-benzodioxol-5-yl)-10-methyl-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one |
| CHEMBL3577192 |
| SCHEMBL18639326 |
| DTXSID50933834 |
| 5-(7-Methoxy-2H-1,3-benzodioxol-5-yl)-4-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-3a,6-methanocyclohepta[d][1,3]dioxol-7(4H)-one |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.39% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.55% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.18% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.28% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.04% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.43% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.61% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.49% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.17% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.43% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.01% | 97.09% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.90% | 89.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.07% | 95.89% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 84.24% | 92.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.13% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.10% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.94% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.78% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.55% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.34% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.16% | 86.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.02% | 96.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.01% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.27% | 95.89% |
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.
| Cryptocarya liebertiana |
| Ocotea bullata |
| PubChem | 197600 |
| LOTUS | LTS0036998 |
| wikiData | Q76084808 |