(5Z)-5-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-3-methylfuran-2-one
| Internal ID | abab2842-3c2f-45fd-a95a-8af422714083 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (5Z)-5-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-3-methylfuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H34O3/c1-19(8-5-9-20(2)11-7-13-23-14-15-27-18-23)10-6-12-21(3)16-24-17-22(4)25(26)28-24/h8,11,14-18,21H,5-7,9-10,12-13H2,1-4H3/b19-8+,20-11+,24-16-/t21-/m0/s1 |
| InChI Key | DRFCKNDZZMWUBI-RGDZQQNJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H34O3 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 39.40 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 7.08 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of (5Z)-5-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-3-methylfuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/5z-5-2s6e10e-13-furan-3-yl-2610-trimethyltrideca-610-dienylidene-3-methylfuran-2-one.jpg "2D Structure of (5Z)-5-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-3-methylfuran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.6836 | 68.36% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6563 | 65.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7651 | 76.51% |
| OATP1B3 inhibitior | + | 0.9257 | 92.57% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8663 | 86.63% |
| P-glycoprotein inhibitior | + | 0.8756 | 87.56% |
| P-glycoprotein substrate | - | 0.6143 | 61.43% |
| CYP3A4 substrate | + | 0.6118 | 61.18% |
| CYP2C9 substrate | + | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8528 | 85.28% |
| CYP3A4 inhibition | - | 0.6479 | 64.79% |
| CYP2C9 inhibition | - | 0.7657 | 76.57% |
| CYP2C19 inhibition | - | 0.6185 | 61.85% |
| CYP2D6 inhibition | - | 0.8692 | 86.92% |
| CYP1A2 inhibition | + | 0.6819 | 68.19% |
| CYP2C8 inhibition | - | 0.6639 | 66.39% |
| CYP inhibitory promiscuity | - | 0.5548 | 55.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8728 | 87.28% |
| Carcinogenicity (trinary) | Non-required | 0.5625 | 56.25% |
| Eye corrosion | - | 0.9615 | 96.15% |
| Eye irritation | - | 0.9286 | 92.86% |
| Skin irritation | - | 0.5304 | 53.04% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8898 | 88.98% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.6347 | 63.47% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.6608 | 66.08% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.4558 | 45.58% |
| Acute Oral Toxicity (c) | III | 0.5998 | 59.98% |
| Estrogen receptor binding | - | 0.5476 | 54.76% |
| Androgen receptor binding | - | 0.7126 | 71.26% |
| Thyroid receptor binding | + | 0.6577 | 65.77% |
| Glucocorticoid receptor binding | + | 0.6627 | 66.27% |
| Aromatase binding | - | 0.5439 | 54.39% |
| PPAR gamma | + | 0.6621 | 66.21% |
| Honey bee toxicity | - | 0.8718 | 87.18% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 | 98.78% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.72% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.22% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.08% | 95.56% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 92.59% | 92.51% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.83% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.29% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.36% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.13% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.33% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.26% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.58% | 89.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.68% | 85.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.68% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.76% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.79% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.56% | 96.09% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.25% | 93.65% |
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 | 162950460 |
| LOTUS | LTS0045511 |
| wikiData | Q104987363 |