(5Z)-5-[(2S)-13-(furan-3-yl)-10-hydroxy-2,6,10-trimethyltridec-6-enylidene]-4-hydroxy-3-methylfuran-2-one
| Internal ID | ceb7b298-4863-431b-99be-557c3a89d660 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (5Z)-5-[(2S)-13-(furan-3-yl)-10-hydroxy-2,6,10-trimethyltridec-6-enylidene]-4-hydroxy-3-methylfuran-2-one |
| SMILES (Canonical) | CC1=C(C(=CC(C)CCCC(=CCCC(C)(CCCC2=COC=C2)O)C)OC1=O)O |
| SMILES (Isomeric) | CC1=C(/C(=C/[C@@H](C)CCCC(=CCCC(C)(CCCC2=COC=C2)O)C)/OC1=O)O |
| InChI | InChI=1S/C25H36O5/c1-18(8-5-9-19(2)16-22-23(26)20(3)24(27)30-22)10-6-13-25(4,28)14-7-11-21-12-15-29-17-21/h10,12,15-17,19,26,28H,5-9,11,13-14H2,1-4H3/b18-10?,22-16-/t19-,25?/m0/s1 |
| InChI Key | QFBUNOKEKXMSCV-XUNYWOBOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O5 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 79.90 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 6.16 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of (5Z)-5-[(2S)-13-(furan-3-yl)-10-hydroxy-2,6,10-trimethyltridec-6-enylidene]-4-hydroxy-3-methylfuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/bddd0b10-817f-11ee-addd-0b0fe13db3ab.jpg "2D Structure of (5Z)-5-[(2S)-13-(furan-3-yl)-10-hydroxy-2,6,10-trimethyltridec-6-enylidene]-4-hydroxy-3-methylfuran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9632 | 96.32% |
| Caco-2 | - | 0.5991 | 59.91% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6228 | 62.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7454 | 74.54% |
| OATP1B3 inhibitior | + | 0.9008 | 90.08% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6608 | 66.08% |
| P-glycoprotein inhibitior | + | 0.6989 | 69.89% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6692 | 66.92% |
| CYP2C9 substrate | + | 0.8050 | 80.50% |
| CYP2D6 substrate | - | 0.8886 | 88.86% |
| CYP3A4 inhibition | - | 0.6727 | 67.27% |
| CYP2C9 inhibition | - | 0.7988 | 79.88% |
| CYP2C19 inhibition | - | 0.6573 | 65.73% |
| CYP2D6 inhibition | - | 0.9436 | 94.36% |
| CYP1A2 inhibition | - | 0.6846 | 68.46% |
| CYP2C8 inhibition | + | 0.5852 | 58.52% |
| CYP inhibitory promiscuity | - | 0.9026 | 90.26% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9128 | 91.28% |
| Carcinogenicity (trinary) | Non-required | 0.4712 | 47.12% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9259 | 92.59% |
| Skin irritation | + | 0.5478 | 54.78% |
| Skin corrosion | - | 0.9377 | 93.77% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8055 | 80.55% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8199 | 81.99% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.5843 | 58.43% |
| Acute Oral Toxicity (c) | I | 0.3080 | 30.80% |
| Estrogen receptor binding | + | 0.6101 | 61.01% |
| Androgen receptor binding | + | 0.5257 | 52.57% |
| Thyroid receptor binding | + | 0.6459 | 64.59% |
| Glucocorticoid receptor binding | + | 0.7609 | 76.09% |
| Aromatase binding | + | 0.5973 | 59.73% |
| PPAR gamma | + | 0.6945 | 69.45% |
| Honey bee toxicity | - | 0.8425 | 84.25% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9778 | 97.78% |
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 | 98.84% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.03% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.24% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.04% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.09% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.82% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.15% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.69% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.44% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.67% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.75% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.70% | 89.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 87.60% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.02% | 86.33% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 85.78% | 92.51% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 83.98% | 85.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.69% | 100.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.91% | 96.37% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.90% | 93.31% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.17% | 93.18% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.66% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162946672 |
| LOTUS | LTS0054415 |
| wikiData | Q105219477 |