3-[[6-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-oxopropanoic acid
| Internal ID | 45e28558-57a2-45d4-85aa-344a155fc76b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 3-[[6-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-oxopropanoic acid |
| SMILES (Canonical) | CC1(CCCC2(C1CCC(=C)C2CC34C(O3)C(C(=CC4=O)COC(=O)CC(=O)O)O)C)C |
| SMILES (Isomeric) | CC1(CCCC2(C1CCC(=C)C2CC34C(O3)C(C(=CC4=O)COC(=O)CC(=O)O)O)C)C |
| InChI | InChI=1S/C25H34O7/c1-14-6-7-17-23(2,3)8-5-9-24(17,4)16(14)12-25-18(26)10-15(21(30)22(25)32-25)13-31-20(29)11-19(27)28/h10,16-17,21-22,30H,1,5-9,11-13H2,2-4H3,(H,27,28) |
| InChI Key | SRCFAZGFCQQNCT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H34O7 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of 3-[[6-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-oxopropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/06c7f2f0-8564-11ee-a2b5-a1e92cc97131.jpg "2D Structure of 3-[[6-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-oxopropanoic acid")
| 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 | 97.98% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.40% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.96% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.47% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.06% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.25% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.07% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.87% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.78% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.05% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.01% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.30% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.99% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.73% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.68% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.62% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.06% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.57% | 96.61% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.01% | 91.07% |
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.
| There are no matching plants. |
| PubChem | 162939150 |
| LOTUS | LTS0167951 |
| wikiData | Q104197559 |