Claviridenone F
| Internal ID | 1086b42e-0729-4ac4-974b-a043c861b4c1 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | methyl (Z,7E)-7-[2-(acetyloxymethyl)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34O5/c1-4-5-6-7-10-13-17-24(19-29-20(2)25)18-16-22(26)21(24)14-11-8-9-12-15-23(27)28-3/h8,10-11,13-14,16,18H,4-7,9,12,15,17,19H2,1-3H3/b11-8-,13-10-,21-14- |
| InChI Key | FFJWZZQBWBDIJB-WDNHCDEGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H34O5 |
| Molecular Weight | 402.50 g/mol |
| Exact Mass | 402.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.03 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| CHEMBL446975 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.5164 | 51.64% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8183 | 81.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7664 | 76.64% |
| OATP1B3 inhibitior | + | 0.9700 | 97.00% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9842 | 98.42% |
| P-glycoprotein inhibitior | + | 0.8258 | 82.58% |
| P-glycoprotein substrate | - | 0.5983 | 59.83% |
| CYP3A4 substrate | + | 0.6047 | 60.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9059 | 90.59% |
| CYP3A4 inhibition | - | 0.8303 | 83.03% |
| CYP2C9 inhibition | - | 0.8874 | 88.74% |
| CYP2C19 inhibition | - | 0.8469 | 84.69% |
| CYP2D6 inhibition | - | 0.9003 | 90.03% |
| CYP1A2 inhibition | - | 0.8729 | 87.29% |
| CYP2C8 inhibition | + | 0.5278 | 52.78% |
| CYP inhibitory promiscuity | - | 0.8556 | 85.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8123 | 81.23% |
| Carcinogenicity (trinary) | Non-required | 0.6149 | 61.49% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.8913 | 89.13% |
| Skin irritation | - | 0.6869 | 68.69% |
| Skin corrosion | - | 0.9895 | 98.95% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3977 | 39.77% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8459 | 84.59% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6651 | 66.51% |
| Acute Oral Toxicity (c) | III | 0.6484 | 64.84% |
| Estrogen receptor binding | + | 0.6252 | 62.52% |
| Androgen receptor binding | - | 0.6146 | 61.46% |
| Thyroid receptor binding | + | 0.5325 | 53.25% |
| Glucocorticoid receptor binding | + | 0.6944 | 69.44% |
| Aromatase binding | + | 0.6030 | 60.30% |
| PPAR gamma | - | 0.5312 | 53.12% |
| Honey bee toxicity | - | 0.9214 | 92.14% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7553 | 75.53% |
| Fish aquatic toxicity | + | 0.9895 | 98.95% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.71% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.03% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.83% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.85% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.74% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.54% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.00% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.40% | 96.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.95% | 92.08% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.43% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.38% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.31% | 85.30% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.75% | 97.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.01% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.79% | 94.73% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.04% | 96.90% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.09% | 94.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.88% | 97.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.41% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.01% | 85.14% |
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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| PubChem | 44575979 |
| LOTUS | LTS0147310 |
| wikiData | Q104994490 |