Luffariolide F
| Internal ID | 63f14ea8-eb92-4ba5-87e3-d64e14948ccd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methylnona-2,6-dienyl]-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H38O5/c1-17(8-10-21-18(2)22(28)12-13-25(21,3)4)6-5-7-19(15-26)9-11-23-20(16-27)14-24(29)30-23/h6,9,14,22-23,26-28H,5,7-8,10-13,15-16H2,1-4H3/b17-6+,19-9- |
| InChI Key | BKHHGIGVYWPIJC-GPKGBNBSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H38O5 |
| Molecular Weight | 418.60 g/mol |
| Exact Mass | 418.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 4.14 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| 147663-78-3 |
| 2(5H)-Furanone, 4-(hydroxymethyl)-5-(3-(hydroxymethyl)-9-(3-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-7-methyl-2,6-nonadienyl)- |
| 3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methylnona-2,6-dienyl]-2H-furan-5-one |
| 3-(hydroxymethyl)-2-((2Z,6E)-3-(hydroxymethyl)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methylnona-2,6-dienyl)-2H-furan-5-one |
| RefChem:154259 |
| CHEMBL519166 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9599 | 95.99% |
| Caco-2 | - | 0.5748 | 57.48% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8187 | 81.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8201 | 82.01% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9520 | 95.20% |
| P-glycoprotein inhibitior | + | 0.5714 | 57.14% |
| P-glycoprotein substrate | - | 0.5296 | 52.96% |
| CYP3A4 substrate | + | 0.6776 | 67.76% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8999 | 89.99% |
| CYP3A4 inhibition | - | 0.7638 | 76.38% |
| CYP2C9 inhibition | - | 0.8524 | 85.24% |
| CYP2C19 inhibition | - | 0.8749 | 87.49% |
| CYP2D6 inhibition | - | 0.9382 | 93.82% |
| CYP1A2 inhibition | - | 0.8797 | 87.97% |
| CYP2C8 inhibition | - | 0.6002 | 60.02% |
| CYP inhibitory promiscuity | - | 0.9021 | 90.21% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9428 | 94.28% |
| Carcinogenicity (trinary) | Non-required | 0.5728 | 57.28% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9212 | 92.12% |
| Skin irritation | - | 0.6179 | 61.79% |
| Skin corrosion | - | 0.9589 | 95.89% |
| Ames mutagenesis | - | 0.5440 | 54.40% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7707 | 77.07% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8319 | 83.19% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7005 | 70.05% |
| Acute Oral Toxicity (c) | III | 0.5073 | 50.73% |
| Estrogen receptor binding | + | 0.6936 | 69.36% |
| Androgen receptor binding | + | 0.5366 | 53.66% |
| Thyroid receptor binding | + | 0.6072 | 60.72% |
| Glucocorticoid receptor binding | + | 0.6772 | 67.72% |
| Aromatase binding | + | 0.6306 | 63.06% |
| PPAR gamma | + | 0.7388 | 73.88% |
| Honey bee toxicity | - | 0.7637 | 76.37% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9579 | 95.79% |
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 | 96.77% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.95% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.02% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.82% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.27% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.61% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.51% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.06% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.71% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.96% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.22% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.82% | 86.33% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.09% | 95.92% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.35% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.18% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10047645 |
| LOTUS | LTS0119856 |
| wikiData | Q104937581 |