(5Z)-5-[(2S,6Z,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methoxy-3-methylfuran-2-one
| Internal ID | 45949e4c-4e07-4d0c-af06-0cedc31ae8c4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (5Z)-5-[(2S,6Z,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methoxy-3-methylfuran-2-one |
| SMILES (Canonical) | CC1=C(C(=CC(C)CCCC(=CCCC(=CCCC2=COC=C2)C)C)OC1=O)OC |
| SMILES (Isomeric) | CC1=C(/C(=C/[C@@H](C)CCC/C(=C\CC/C(=C/CCC2=COC=C2)/C)/C)/OC1=O)OC |
| InChI | InChI=1S/C26H36O4/c1-19(9-6-10-20(2)12-8-14-23-15-16-29-18-23)11-7-13-21(3)17-24-25(28-5)22(4)26(27)30-24/h9,12,15-18,21H,6-8,10-11,13-14H2,1-5H3/b19-9-,20-12+,24-17-/t21-/m0/s1 |
| InChI Key | BIHGKHBYUFVWCB-PHKVDEHUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H36O4 |
| Molecular Weight | 412.60 g/mol |
| Exact Mass | 412.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 48.70 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 7.05 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of (5Z)-5-[(2S,6Z,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methoxy-3-methylfuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/0d7a7180-872a-11ee-9476-cdbfd1c3206a.jpg "2D Structure of (5Z)-5-[(2S,6Z,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methoxy-3-methylfuran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9815 | 98.15% |
| Caco-2 | + | 0.6395 | 63.95% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6446 | 64.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8007 | 80.07% |
| OATP1B3 inhibitior | + | 0.9129 | 91.29% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8271 | 82.71% |
| P-glycoprotein inhibitior | + | 0.9055 | 90.55% |
| P-glycoprotein substrate | - | 0.5732 | 57.32% |
| CYP3A4 substrate | + | 0.6506 | 65.06% |
| CYP2C9 substrate | - | 0.5888 | 58.88% |
| CYP2D6 substrate | - | 0.8600 | 86.00% |
| CYP3A4 inhibition | - | 0.6500 | 65.00% |
| CYP2C9 inhibition | - | 0.7811 | 78.11% |
| CYP2C19 inhibition | + | 0.5311 | 53.11% |
| CYP2D6 inhibition | - | 0.8615 | 86.15% |
| CYP1A2 inhibition | + | 0.5587 | 55.87% |
| CYP2C8 inhibition | - | 0.5840 | 58.40% |
| CYP inhibitory promiscuity | - | 0.5545 | 55.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8628 | 86.28% |
| Carcinogenicity (trinary) | Non-required | 0.5601 | 56.01% |
| Eye corrosion | - | 0.9731 | 97.31% |
| Eye irritation | - | 0.9255 | 92.55% |
| Skin irritation | - | 0.6807 | 68.07% |
| Skin corrosion | - | 0.9755 | 97.55% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8353 | 83.53% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8347 | 83.47% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6597 | 65.97% |
| Acute Oral Toxicity (c) | III | 0.4778 | 47.78% |
| Estrogen receptor binding | - | 0.6013 | 60.13% |
| Androgen receptor binding | - | 0.6182 | 61.82% |
| Thyroid receptor binding | + | 0.5541 | 55.41% |
| Glucocorticoid receptor binding | + | 0.6445 | 64.45% |
| Aromatase binding | - | 0.5080 | 50.80% |
| PPAR gamma | + | 0.6814 | 68.14% |
| Honey bee toxicity | - | 0.8223 | 82.23% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9887 | 98.87% |
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 | 97.52% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.86% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.98% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.67% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.92% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.00% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.63% | 93.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.01% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.48% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.37% | 92.08% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.27% | 93.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.47% | 90.71% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 87.15% | 92.51% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.97% | 95.50% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.95% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10811631 |
| LOTUS | LTS0068517 |
| wikiData | Q104936482 |