9-Oxabicyclo(6.2.1)undeca-1,5-dien-10-one, 2-((acetyloxy)methyl)-11-(1,5-dimethyl-4-hexenyl)-6-methyl-
| Internal ID | c0357f96-98c6-4410-8354-6b9fc0ec0a94 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | [(1E,5Z)-6-methyl-11-(6-methylhept-5-en-2-yl)-10-oxo-9-oxabicyclo[6.2.1]undeca-1,5-dien-2-yl]methyl acetate |
| SMILES (Canonical) | CC1=CCCC(=C2C(C(C1)OC2=O)C(C)CCC=C(C)C)COC(=O)C |
| SMILES (Isomeric) | C/C/1=C/CC/C(=C\2/C(C(C1)OC2=O)C(C)CCC=C(C)C)/COC(=O)C |
| InChI | InChI=1S/C22H32O4/c1-14(2)8-6-10-16(4)20-19-12-15(3)9-7-11-18(13-25-17(5)23)21(20)22(24)26-19/h8-9,16,19-20H,6-7,10-13H2,1-5H3/b15-9-,21-18+ |
| InChI Key | AGPUEDODDFNEDE-RDLACQNYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O4 |
| Molecular Weight | 360.50 g/mol |
| Exact Mass | 360.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.90 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| 116406-17-8 |
| 9-Oxabicyclo(6.2.1)undeca-1,5-dien-10-one, 2-((acetyloxy)methyl)-11-(1,5-dimethyl-4-hexenyl)-6-methyl- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.8390 | 83.90% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7858 | 78.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8933 | 89.33% |
| OATP1B3 inhibitior | + | 0.9184 | 91.84% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.9365 | 93.65% |
| P-glycoprotein inhibitior | + | 0.7707 | 77.07% |
| P-glycoprotein substrate | - | 0.8265 | 82.65% |
| CYP3A4 substrate | + | 0.5936 | 59.36% |
| CYP2C9 substrate | - | 0.8105 | 81.05% |
| CYP2D6 substrate | - | 0.9082 | 90.82% |
| CYP3A4 inhibition | - | 0.7153 | 71.53% |
| CYP2C9 inhibition | - | 0.6840 | 68.40% |
| CYP2C19 inhibition | - | 0.7673 | 76.73% |
| CYP2D6 inhibition | - | 0.8638 | 86.38% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.7819 | 78.19% |
| CYP inhibitory promiscuity | - | 0.8392 | 83.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6707 | 67.07% |
| Eye corrosion | - | 0.9551 | 95.51% |
| Eye irritation | - | 0.7914 | 79.14% |
| Skin irritation | - | 0.6652 | 66.52% |
| Skin corrosion | - | 0.9609 | 96.09% |
| Ames mutagenesis | - | 0.6545 | 65.45% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7428 | 74.28% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6197 | 61.97% |
| skin sensitisation | - | 0.7694 | 76.94% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6398 | 63.98% |
| Acute Oral Toxicity (c) | III | 0.7089 | 70.89% |
| Estrogen receptor binding | - | 0.6656 | 66.56% |
| Androgen receptor binding | + | 0.6279 | 62.79% |
| Thyroid receptor binding | - | 0.6351 | 63.51% |
| Glucocorticoid receptor binding | + | 0.6075 | 60.75% |
| Aromatase binding | - | 0.7925 | 79.25% |
| PPAR gamma | + | 0.5771 | 57.71% |
| Honey bee toxicity | - | 0.8189 | 81.89% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9877 | 98.77% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.00% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.28% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.05% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.54% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.69% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.41% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.95% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.57% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.03% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.58% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.95% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.92% | 86.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.03% | 98.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.85% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.81% | 89.00% |
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 | 6443354 |
| LOTUS | LTS0179114 |
| wikiData | Q104911963 |