[10-Hydroxy-5-methyl-8-(6-methylhept-5-en-2-yl)-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate
| Internal ID | eb38b1e8-1cb6-4644-8f93-2b72e1d378c8 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | [10-hydroxy-5-methyl-8-(6-methylhept-5-en-2-yl)-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate |
| SMILES (Canonical) | CC1CC(C(C2=C(C3C1C3)C(=O)OC2O)C(C)CCC=C(C)C)OC(=O)C |
| SMILES (Isomeric) | CC1CC(C(C2=C(C3C1C3)C(=O)OC2O)C(C)CCC=C(C)C)OC(=O)C |
| InChI | InChI=1S/C22H32O5/c1-11(2)7-6-8-12(3)18-17(26-14(5)23)9-13(4)15-10-16(15)19-20(18)22(25)27-21(19)24/h7,12-13,15-18,22,25H,6,8-10H2,1-5H3 |
| InChI Key | IPQPHUOSIKKFLW-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 | 4.10 |
| Atomic LogP (AlogP) | 3.76 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [10-Hydroxy-5-methyl-8-(6-methylhept-5-en-2-yl)-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4c2f7660-858b-11ee-a401-8d6811688d9e.jpg "2D Structure of [10-Hydroxy-5-methyl-8-(6-methylhept-5-en-2-yl)-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | + | 0.6924 | 69.24% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7297 | 72.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8568 | 85.68% |
| OATP1B3 inhibitior | + | 0.8319 | 83.19% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.6681 | 66.81% |
| P-glycoprotein inhibitior | - | 0.5325 | 53.25% |
| P-glycoprotein substrate | - | 0.7058 | 70.58% |
| CYP3A4 substrate | + | 0.6160 | 61.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8940 | 89.40% |
| CYP3A4 inhibition | + | 0.5264 | 52.64% |
| CYP2C9 inhibition | - | 0.6801 | 68.01% |
| CYP2C19 inhibition | - | 0.7787 | 77.87% |
| CYP2D6 inhibition | - | 0.9291 | 92.91% |
| CYP1A2 inhibition | + | 0.5904 | 59.04% |
| CYP2C8 inhibition | - | 0.8579 | 85.79% |
| CYP inhibitory promiscuity | - | 0.8868 | 88.68% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6291 | 62.91% |
| Eye corrosion | - | 0.9719 | 97.19% |
| Eye irritation | - | 0.9444 | 94.44% |
| Skin irritation | - | 0.5488 | 54.88% |
| Skin corrosion | - | 0.9362 | 93.62% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4438 | 44.38% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6331 | 63.31% |
| skin sensitisation | - | 0.7770 | 77.70% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7818 | 78.18% |
| Acute Oral Toxicity (c) | III | 0.4796 | 47.96% |
| Estrogen receptor binding | - | 0.5133 | 51.33% |
| Androgen receptor binding | + | 0.6843 | 68.43% |
| Thyroid receptor binding | + | 0.5603 | 56.03% |
| Glucocorticoid receptor binding | + | 0.7328 | 73.28% |
| Aromatase binding | - | 0.6545 | 65.45% |
| PPAR gamma | + | 0.5493 | 54.93% |
| Honey bee toxicity | - | 0.7929 | 79.29% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9895 | 98.95% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.41% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.13% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.61% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.58% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.67% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.91% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.82% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.70% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.30% | 95.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.34% | 89.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.28% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.67% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.52% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.07% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.60% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.20% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.09% | 94.73% |
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.
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| There are no matching plants. |
| PubChem | 73814096 |
| LOTUS | LTS0198578 |
| wikiData | Q105117403 |