Farnesylemefuranone C
| Internal ID | 0ccc2b40-1876-4331-aa1f-34d35f3ec1af |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 5-[(3E,7E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-3,7-dienoxy]-4,6-dihydroxy-3H-2-benzofuran-1-one |
| SMILES (Canonical) | CC(=CCCC(=CCC(C(C)(C)O)O)C)CCOC1=C(C=C2C(=C1O)COC2=O)O |
| SMILES (Isomeric) | C/C(=C\CC/C(=C/C[C@@H](C(C)(C)O)O)/C)/CCOC1=C(C=C2C(=C1O)COC2=O)O |
| InChI | InChI=1S/C23H32O7/c1-14(8-9-19(25)23(3,4)28)6-5-7-15(2)10-11-29-21-18(24)12-16-17(20(21)26)13-30-22(16)27/h7-8,12,19,24-26,28H,5-6,9-11,13H2,1-4H3/b14-8+,15-7+/t19-/m0/s1 |
| InChI Key | RPJDHRTUFGAQKI-LMVMYIBGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O7 |
| Molecular Weight | 420.50 g/mol |
| Exact Mass | 420.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.73 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| 5-((3E,7E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-3,7-dienoxy)-4,6-dihydroxy-3H-2-benzofuran-1-one |
| 5-[(3E,7E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-3,7-dienoxy]-4,6-dihydroxy-3H-2-benzofuran-1-one |
| RefChem:139960 |
| CHEBI:225377 |
| 5-[(3E,7E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-3,7-dienoxy]-4,6-dihydroxy-3H-2-benzouran-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9665 | 96.65% |
| Caco-2 | - | 0.6570 | 65.70% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8173 | 81.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8890 | 88.90% |
| OATP1B3 inhibitior | + | 0.9077 | 90.77% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8853 | 88.53% |
| P-glycoprotein inhibitior | - | 0.4342 | 43.42% |
| P-glycoprotein substrate | - | 0.7279 | 72.79% |
| CYP3A4 substrate | + | 0.6347 | 63.47% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8138 | 81.38% |
| CYP3A4 inhibition | - | 0.7449 | 74.49% |
| CYP2C9 inhibition | - | 0.5852 | 58.52% |
| CYP2C19 inhibition | - | 0.6152 | 61.52% |
| CYP2D6 inhibition | - | 0.8938 | 89.38% |
| CYP1A2 inhibition | + | 0.6363 | 63.63% |
| CYP2C8 inhibition | - | 0.5658 | 56.58% |
| CYP inhibitory promiscuity | - | 0.7981 | 79.81% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5921 | 59.21% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.8836 | 88.36% |
| Skin irritation | - | 0.7072 | 70.72% |
| Skin corrosion | - | 0.9481 | 94.81% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7193 | 71.93% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5267 | 52.67% |
| skin sensitisation | - | 0.8324 | 83.24% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7862 | 78.62% |
| Acute Oral Toxicity (c) | III | 0.3403 | 34.03% |
| Estrogen receptor binding | + | 0.6438 | 64.38% |
| Androgen receptor binding | + | 0.6340 | 63.40% |
| Thyroid receptor binding | + | 0.6412 | 64.12% |
| Glucocorticoid receptor binding | + | 0.6500 | 65.00% |
| Aromatase binding | + | 0.7254 | 72.54% |
| PPAR gamma | + | 0.8223 | 82.23% |
| Honey bee toxicity | - | 0.8268 | 82.68% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9946 | 99.46% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.38% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.56% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.75% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.03% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.92% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.42% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.14% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.74% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.44% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.66% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.78% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.85% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.34% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.21% | 90.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.95% | 92.88% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.87% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.55% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.74% | 94.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 83.33% | 92.51% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.25% | 93.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.41% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589359 |
| LOTUS | LTS0171360 |
| wikiData | Q105242715 |