3-Propyl-4,11-dioxabicyclo[8.1.0]undeca-6,8-dien-5-one
| Internal ID | ab448941-d6d6-4fa7-89b3-9eeaae94bd04 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Alpha,beta-unsaturated carboxylic esters > Enoate esters |
| IUPAC Name | 3-propyl-4,11-dioxabicyclo[8.1.0]undeca-6,8-dien-5-one |
| SMILES (Canonical) | CCCC1CC2C(O2)C=CC=CC(=O)O1 |
| SMILES (Isomeric) | CCCC1CC2C(O2)C=CC=CC(=O)O1 |
| InChI | InChI=1S/C12H16O3/c1-2-5-9-8-11-10(15-11)6-3-4-7-12(13)14-9/h3-4,6-7,9-11H,2,5,8H2,1H3 |
| InChI Key | PBTXLWGLUDWVOG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H16O3 |
| Molecular Weight | 208.25 g/mol |
| Exact Mass | 208.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 38.80 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.98 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 3-Propyl-4,11-dioxabicyclo[8.1.0]undeca-6,8-dien-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-propyl-411-dioxabicyclo810undeca-68-dien-5-one.jpg "2D Structure of 3-Propyl-4,11-dioxabicyclo[8.1.0]undeca-6,8-dien-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.8886 | 88.86% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Plasma membrane | 0.6180 | 61.80% |
| OATP2B1 inhibitior | - | 0.8618 | 86.18% |
| OATP1B1 inhibitior | + | 0.9124 | 91.24% |
| OATP1B3 inhibitior | + | 0.9613 | 96.13% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9504 | 95.04% |
| P-glycoprotein inhibitior | - | 0.9725 | 97.25% |
| P-glycoprotein substrate | - | 0.8016 | 80.16% |
| CYP3A4 substrate | - | 0.5336 | 53.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8890 | 88.90% |
| CYP3A4 inhibition | - | 0.9037 | 90.37% |
| CYP2C9 inhibition | - | 0.8440 | 84.40% |
| CYP2C19 inhibition | - | 0.7228 | 72.28% |
| CYP2D6 inhibition | - | 0.9271 | 92.71% |
| CYP1A2 inhibition | - | 0.5298 | 52.98% |
| CYP2C8 inhibition | - | 0.9015 | 90.15% |
| CYP inhibitory promiscuity | - | 0.8873 | 88.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5005 | 50.05% |
| Eye corrosion | - | 0.7732 | 77.32% |
| Eye irritation | - | 0.6470 | 64.70% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.8555 | 85.55% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4436 | 44.36% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | + | 0.5083 | 50.83% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.4685 | 46.85% |
| Acute Oral Toxicity (c) | III | 0.6372 | 63.72% |
| Estrogen receptor binding | - | 0.7361 | 73.61% |
| Androgen receptor binding | - | 0.8881 | 88.81% |
| Thyroid receptor binding | - | 0.7494 | 74.94% |
| Glucocorticoid receptor binding | - | 0.6600 | 66.00% |
| Aromatase binding | - | 0.7046 | 70.46% |
| PPAR gamma | - | 0.6192 | 61.92% |
| Honey bee toxicity | - | 0.8999 | 89.99% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7600 | 76.00% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.99% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.20% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.61% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.29% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.82% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.62% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.64% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.98% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74337731 |
| LOTUS | LTS0038738 |
| wikiData | Q104194246 |