Eremofortin F
| Internal ID | 30a1b191-5b4c-42d7-83ad-63244f0136fd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | [(1R,2R,7S,8aS)-8a-(hydroxymethyl)-1-methyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (4E,6E)-3,9-dihydroxy-2-methyldeca-4,6-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H38O6/c1-16(2)21-14-26(15-27)19(5)24(12-11-20(26)13-23(21)30)32-25(31)18(4)22(29)10-8-6-7-9-17(3)28/h6-8,10,13,17-19,21-22,24,27-29H,1,9,11-12,14-15H2,2-5H3/b7-6+,10-8+/t17?,18?,19-,21-,22?,24+,26-/m0/s1 |
| InChI Key | LSVIDWGNANJIBB-BFBLSFCDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H38O6 |
| Molecular Weight | 446.60 g/mol |
| Exact Mass | 446.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.28 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9864 | 98.64% |
| Caco-2 | - | 0.6345 | 63.45% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8678 | 86.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8475 | 84.75% |
| OATP1B3 inhibitior | - | 0.2262 | 22.62% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5547 | 55.47% |
| BSEP inhibitior | + | 0.5672 | 56.72% |
| P-glycoprotein inhibitior | - | 0.4780 | 47.80% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6804 | 68.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9122 | 91.22% |
| CYP3A4 inhibition | + | 0.5222 | 52.22% |
| CYP2C9 inhibition | - | 0.8592 | 85.92% |
| CYP2C19 inhibition | - | 0.9037 | 90.37% |
| CYP2D6 inhibition | - | 0.9480 | 94.80% |
| CYP1A2 inhibition | - | 0.7840 | 78.40% |
| CYP2C8 inhibition | - | 0.5614 | 56.14% |
| CYP inhibitory promiscuity | - | 0.9185 | 91.85% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6987 | 69.87% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9621 | 96.21% |
| Skin irritation | + | 0.5813 | 58.13% |
| Skin corrosion | - | 0.9615 | 96.15% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7297 | 72.97% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5959 | 59.59% |
| skin sensitisation | - | 0.9036 | 90.36% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7181 | 71.81% |
| Acute Oral Toxicity (c) | III | 0.7348 | 73.48% |
| Estrogen receptor binding | + | 0.5708 | 57.08% |
| Androgen receptor binding | + | 0.6450 | 64.50% |
| Thyroid receptor binding | - | 0.5177 | 51.77% |
| Glucocorticoid receptor binding | + | 0.6696 | 66.96% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5740 | 57.40% |
| Honey bee toxicity | - | 0.7381 | 73.81% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9964 | 99.64% |
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 | 98.37% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.30% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.82% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.92% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.30% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.35% | 95.93% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.33% | 91.49% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.66% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.93% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.83% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.78% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.91% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.34% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.77% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.62% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.50% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.44% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.25% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.99% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.17% | 100.00% |
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 | 139585727 |
| LOTUS | LTS0154950 |
| wikiData | Q77490336 |