10-(5-Acetyloxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl)-4,8-dimethyldeca-4,8-dienoic acid
| Internal ID | 689d2019-9ab6-42cb-8427-ed00e9ab6df5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | 10-(5-acetyloxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl)-4,8-dimethyldeca-4,8-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O6/c1-13(8-9-18(24)25)6-5-7-14(2)10-11-21-17(23)12-15(3)19(20(21)27-21)26-16(4)22/h6,10,12,19-20H,5,7-9,11H2,1-4H3,(H,24,25) |
| InChI Key | VCQNCKMTKVXQKA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O6 |
| Molecular Weight | 376.40 g/mol |
| Exact Mass | 376.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 93.20 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.51 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 10-(5-Acetyloxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl)-4,8-dimethyldeca-4,8-dienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/10-5-acetyloxy-4-methyl-2-oxo-7-oxabicyclo410hept-3-en-1-yl-48-dimethyldeca-48-dienoic-acid.jpg "2D Structure of 10-(5-Acetyloxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl)-4,8-dimethyldeca-4,8-dienoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9702 | 97.02% |
| Caco-2 | - | 0.5185 | 51.85% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7098 | 70.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8625 | 86.25% |
| OATP1B3 inhibitior | + | 0.9201 | 92.01% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6771 | 67.71% |
| BSEP inhibitior | + | 0.8114 | 81.14% |
| P-glycoprotein inhibitior | + | 0.6707 | 67.07% |
| P-glycoprotein substrate | - | 0.7072 | 70.72% |
| CYP3A4 substrate | + | 0.6265 | 62.65% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.8986 | 89.86% |
| CYP3A4 inhibition | - | 0.6635 | 66.35% |
| CYP2C9 inhibition | - | 0.7667 | 76.67% |
| CYP2C19 inhibition | - | 0.7525 | 75.25% |
| CYP2D6 inhibition | - | 0.9497 | 94.97% |
| CYP1A2 inhibition | - | 0.7945 | 79.45% |
| CYP2C8 inhibition | - | 0.6499 | 64.99% |
| CYP inhibitory promiscuity | - | 0.9781 | 97.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9259 | 92.59% |
| Carcinogenicity (trinary) | Non-required | 0.6740 | 67.40% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9065 | 90.65% |
| Skin irritation | + | 0.4928 | 49.28% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6666 | 66.66% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5747 | 57.47% |
| skin sensitisation | - | 0.7465 | 74.65% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5747 | 57.47% |
| Acute Oral Toxicity (c) | III | 0.4595 | 45.95% |
| Estrogen receptor binding | + | 0.5467 | 54.67% |
| Androgen receptor binding | + | 0.5434 | 54.34% |
| Thyroid receptor binding | + | 0.5321 | 53.21% |
| Glucocorticoid receptor binding | + | 0.7658 | 76.58% |
| Aromatase binding | - | 0.4894 | 48.94% |
| PPAR gamma | - | 0.5111 | 51.11% |
| Honey bee toxicity | - | 0.7383 | 73.83% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9774 | 97.74% |
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 | 95.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.80% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.58% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.95% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.59% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.23% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.05% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.20% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.39% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.70% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.70% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.92% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.56% | 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 | 162815218 |
| LOTUS | LTS0266669 |
| wikiData | Q105283898 |