(5Z)-5-[(2E,4E,6E,12E)-tetradeca-2,4,6,12-tetraen-8,10-diynylidene]furan-2-one
| Internal ID | 63b8ae93-54cb-476e-ac8a-526c0f591cc3 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (5Z)-5-[(2E,4E,6E,12E)-tetradeca-2,4,6,12-tetraen-8,10-diynylidene]furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H14O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(19)20-17/h2-3,8-16H,1H3/b3-2+,9-8+,11-10+,13-12+,17-14- |
| InChI Key | NVTZKVXKAGVWNW-KKNDAJMBSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C18H14O2 |
| Molecular Weight | 262.30 g/mol |
| Exact Mass | 262.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 132971-61-0 |
| (5Z)-5-[(2E,4E,6E,12E)-tetradeca-2,4,6,12-tetraen-8,10-diynylidene]furan-2-one |
| 2(5H)-Furanone, 5-(2,4,6,12-tetradecatetraene-8,10-diynylidene)-, (Z,E,E,E,E)- |
![2D Structure of (5Z)-5-[(2E,4E,6E,12E)-tetradeca-2,4,6,12-tetraen-8,10-diynylidene]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/xerulin.jpg "2D Structure of (5Z)-5-[(2E,4E,6E,12E)-tetradeca-2,4,6,12-tetraen-8,10-diynylidene]furan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.6803 | 68.03% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5870 | 58.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8586 | 85.86% |
| OATP1B3 inhibitior | + | 0.9653 | 96.53% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5881 | 58.81% |
| P-glycoprotein inhibitior | - | 0.8275 | 82.75% |
| P-glycoprotein substrate | - | 0.9372 | 93.72% |
| CYP3A4 substrate | - | 0.5284 | 52.84% |
| CYP2C9 substrate | - | 0.6142 | 61.42% |
| CYP2D6 substrate | - | 0.8847 | 88.47% |
| CYP3A4 inhibition | - | 0.9596 | 95.96% |
| CYP2C9 inhibition | - | 0.8958 | 89.58% |
| CYP2C19 inhibition | - | 0.7293 | 72.93% |
| CYP2D6 inhibition | - | 0.9670 | 96.70% |
| CYP1A2 inhibition | - | 0.6630 | 66.30% |
| CYP2C8 inhibition | - | 0.8694 | 86.94% |
| CYP inhibitory promiscuity | - | 0.6099 | 60.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7444 | 74.44% |
| Carcinogenicity (trinary) | Non-required | 0.3517 | 35.17% |
| Eye corrosion | + | 0.9252 | 92.52% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | + | 0.7455 | 74.55% |
| Skin corrosion | + | 0.5494 | 54.94% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4915 | 49.15% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6040 | 60.40% |
| skin sensitisation | + | 0.6004 | 60.04% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.8295 | 82.95% |
| Acute Oral Toxicity (c) | III | 0.5296 | 52.96% |
| Estrogen receptor binding | + | 0.6317 | 63.17% |
| Androgen receptor binding | - | 0.5774 | 57.74% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.4865 | 48.65% |
| Aromatase binding | + | 0.7999 | 79.99% |
| PPAR gamma | + | 0.7520 | 75.20% |
| Honey bee toxicity | - | 0.8419 | 84.19% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.3625 | 36.25% |
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 |
|---|---|---|---|---|
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 88.86% | 83.57% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.49% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.71% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.34% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6439345 |
| LOTUS | LTS0152857 |
| wikiData | Q105186416 |