Ficiolide K
| Internal ID | 7feae5ee-1416-41f0-8366-19efaf9d2a8c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) (7R)-7-hydroxyoct-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H22O7/c1-8(15)5-3-2-4-6-10(16)21-13-11(17)9-7-19-14(20-9)12(13)18/h4,6,8-9,11-15,17-18H,2-3,5,7H2,1H3/t8-,9?,11?,12?,13?,14?/m1/s1 |
| InChI Key | VHYHVKOVKKLPQI-LLSZIJKQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H22O7 |
| Molecular Weight | 302.32 g/mol |
| Exact Mass | 302.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.52 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7231 | 72.31% |
| Caco-2 | - | 0.7382 | 73.82% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6896 | 68.96% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8907 | 89.07% |
| OATP1B3 inhibitior | + | 0.9350 | 93.50% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9558 | 95.58% |
| P-glycoprotein inhibitior | - | 0.9244 | 92.44% |
| P-glycoprotein substrate | - | 0.7356 | 73.56% |
| CYP3A4 substrate | + | 0.6275 | 62.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8923 | 89.23% |
| CYP3A4 inhibition | - | 0.8984 | 89.84% |
| CYP2C9 inhibition | - | 0.9183 | 91.83% |
| CYP2C19 inhibition | - | 0.8959 | 89.59% |
| CYP2D6 inhibition | - | 0.9302 | 93.02% |
| CYP1A2 inhibition | - | 0.8805 | 88.05% |
| CYP2C8 inhibition | - | 0.8772 | 87.72% |
| CYP inhibitory promiscuity | - | 0.9008 | 90.08% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6685 | 66.85% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9498 | 94.98% |
| Skin irritation | - | 0.6558 | 65.58% |
| Skin corrosion | - | 0.9083 | 90.83% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5601 | 56.01% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6100 | 61.00% |
| skin sensitisation | - | 0.8851 | 88.51% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8617 | 86.17% |
| Acute Oral Toxicity (c) | III | 0.4654 | 46.54% |
| Estrogen receptor binding | - | 0.4947 | 49.47% |
| Androgen receptor binding | - | 0.8027 | 80.27% |
| Thyroid receptor binding | - | 0.5649 | 56.49% |
| Glucocorticoid receptor binding | - | 0.5086 | 50.86% |
| Aromatase binding | - | 0.7479 | 74.79% |
| PPAR gamma | + | 0.6517 | 65.17% |
| Honey bee toxicity | - | 0.8498 | 84.98% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.6585 | 65.85% |
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 | 95.72% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.73% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.31% | 99.17% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 90.70% | 97.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.46% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 90.24% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.29% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.00% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.95% | 94.73% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.65% | 95.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.88% | 97.21% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.25% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.08% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.42% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.81% | 96.95% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.89% | 94.66% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.89% | 92.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.83% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.27% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.77% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 80.17% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139584647 |
| LOTUS | LTS0257205 |
| wikiData | Q77373190 |