Fusarielin D
| Internal ID | eda0cc8c-3a8b-4931-a348-d2a87a0ce622 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (4E,6E)-7-[(1R,2S,4R,5R,6S,7S,9S,11R)-5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-1-hydroxy-2,4-dimethylhepta-4,6-dien-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36O4/c1-7-14(2)21-17(10-8-9-15(3)22(27)16(4)13-26)18-11-20-24(5,28-20)12-19(18)23-25(21,6)29-23/h7-10,16-21,23,26H,11-13H2,1-6H3/b10-8+,14-7+,15-9+/t16?,17-,18-,19+,20-,21-,23-,24+,25+/m0/s1 |
| InChI Key | TZLAKQNUAICCGL-DHQJTKRFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H36O4 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 62.40 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.24 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| (4E,6E)-7-[(1R,2S,4R,5R,6S,7S,9S,11R)-5-[(E)-But-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-1-hydroxy-2,4-dimethylhepta-4,6-dien-3-one |
| (4E,6E)-7-((1R,2S,4R,5R,6S,7S,9S,11R)-5-((E)-but-2-en-2-yl)-4,11-dimethyl-3,10-dioxatetracyclo(5.5.0.02,4.09,11)dodecan-6-yl)-1-hydroxy-2,4-dimethylhepta-4,6-dien-3-one |
| RefChem:141906 |
| 162341-20-0 |
| CHEBI:202395 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9872 | 98.72% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5818 | 58.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8768 | 87.68% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7993 | 79.93% |
| P-glycoprotein inhibitior | - | 0.4804 | 48.04% |
| P-glycoprotein substrate | + | 0.5478 | 54.78% |
| CYP3A4 substrate | + | 0.6424 | 64.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8764 | 87.64% |
| CYP3A4 inhibition | - | 0.7031 | 70.31% |
| CYP2C9 inhibition | - | 0.8019 | 80.19% |
| CYP2C19 inhibition | - | 0.8062 | 80.62% |
| CYP2D6 inhibition | - | 0.9426 | 94.26% |
| CYP1A2 inhibition | - | 0.6870 | 68.70% |
| CYP2C8 inhibition | - | 0.6718 | 67.18% |
| CYP inhibitory promiscuity | - | 0.7947 | 79.47% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7913 | 79.13% |
| Carcinogenicity (trinary) | Non-required | 0.6596 | 65.96% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.9632 | 96.32% |
| Skin irritation | - | 0.6872 | 68.72% |
| Skin corrosion | - | 0.9554 | 95.54% |
| Ames mutagenesis | - | 0.5178 | 51.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4242 | 42.42% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5145 | 51.45% |
| skin sensitisation | - | 0.6836 | 68.36% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4880 | 48.80% |
| Acute Oral Toxicity (c) | III | 0.5291 | 52.91% |
| Estrogen receptor binding | + | 0.8324 | 83.24% |
| Androgen receptor binding | + | 0.6323 | 63.23% |
| Thyroid receptor binding | + | 0.7276 | 72.76% |
| Glucocorticoid receptor binding | + | 0.7324 | 73.24% |
| Aromatase binding | + | 0.6408 | 64.08% |
| PPAR gamma | + | 0.5813 | 58.13% |
| Honey bee toxicity | - | 0.6068 | 60.68% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9716 | 97.16% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.74% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.45% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.82% | 91.11% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.38% | 98.75% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.18% | 96.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.89% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.08% | 91.24% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.75% | 96.61% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.49% | 92.29% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.91% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.49% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.02% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.53% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.41% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.38% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.56% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.07% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.67% | 95.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.02% | 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 | 10431133 |
| LOTUS | LTS0263583 |
| wikiData | Q77371076 |