[2-(7-Hydroxy-5-methyl-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-8-yl)-6-methylhept-5-enyl] acetate
| Internal ID | 9ed5694b-1006-485b-abff-aa3525b4ee91 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | [2-(7-hydroxy-5-methyl-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-8-yl)-6-methylhept-5-enyl] acetate |
| SMILES (Canonical) | CC1CC(C(C2=C(C3C1C3)C(=O)OC2)C(CCC=C(C)C)COC(=O)C)O |
| SMILES (Isomeric) | CC1CC(C(C2=C(C3C1C3)C(=O)OC2)C(CCC=C(C)C)COC(=O)C)O |
| InChI | InChI=1S/C22H32O5/c1-12(2)6-5-7-15(10-26-14(4)23)20-18-11-27-22(25)21(18)17-9-16(17)13(3)8-19(20)24/h6,13,15-17,19-20,24H,5,7-11H2,1-4H3 |
| InChI Key | DSZIQDGTCDPEDH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.42 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [2-(7-Hydroxy-5-methyl-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-8-yl)-6-methylhept-5-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7853c3c0-85c1-11ee-9664-f9ec6dfb5329.jpg "2D Structure of [2-(7-Hydroxy-5-methyl-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-8-yl)-6-methylhept-5-enyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9793 | 97.93% |
| Caco-2 | + | 0.6824 | 68.24% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8143 | 81.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8897 | 88.97% |
| OATP1B3 inhibitior | + | 0.9420 | 94.20% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9285 | 92.85% |
| P-glycoprotein inhibitior | - | 0.5394 | 53.94% |
| P-glycoprotein substrate | - | 0.5968 | 59.68% |
| CYP3A4 substrate | + | 0.6480 | 64.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9014 | 90.14% |
| CYP3A4 inhibition | - | 0.5773 | 57.73% |
| CYP2C9 inhibition | - | 0.7397 | 73.97% |
| CYP2C19 inhibition | - | 0.8005 | 80.05% |
| CYP2D6 inhibition | - | 0.8774 | 87.74% |
| CYP1A2 inhibition | - | 0.5402 | 54.02% |
| CYP2C8 inhibition | - | 0.8152 | 81.52% |
| CYP inhibitory promiscuity | - | 0.8971 | 89.71% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6276 | 62.76% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | - | 0.9204 | 92.04% |
| Skin irritation | - | 0.5821 | 58.21% |
| Skin corrosion | - | 0.9416 | 94.16% |
| Ames mutagenesis | - | 0.5778 | 57.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3967 | 39.67% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5487 | 54.87% |
| skin sensitisation | - | 0.8131 | 81.31% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4747 | 47.47% |
| Acute Oral Toxicity (c) | III | 0.6267 | 62.67% |
| Estrogen receptor binding | + | 0.6561 | 65.61% |
| Androgen receptor binding | + | 0.6930 | 69.30% |
| Thyroid receptor binding | - | 0.4884 | 48.84% |
| Glucocorticoid receptor binding | + | 0.6958 | 69.58% |
| Aromatase binding | - | 0.7475 | 74.75% |
| PPAR gamma | - | 0.5077 | 50.77% |
| Honey bee toxicity | - | 0.7339 | 73.39% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9808 | 98.08% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.21% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.31% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.08% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.01% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.60% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.41% | 97.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.26% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.16% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.55% | 95.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.39% | 89.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.58% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.57% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.42% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.23% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.18% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.75% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.44% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14865788 |
| LOTUS | LTS0203953 |
| wikiData | Q104988144 |