Homaxinolide B
| Internal ID | 26962199-1c2b-412d-b629-4aadf5a3dc42 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | (5R)-5-methoxy-5-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H26O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21-2)17-15-18(20)22-19/h4-5,7-8,10-11,13-15,17H,3,6,9,12,16H2,1-2H3/b5-4-,8-7-,11-10-,14-13-/t19-/m1/s1 |
| InChI Key | BFLDYOKWEGYFDC-ADKCHZJRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H26O3 |
| Molecular Weight | 302.40 g/mol |
| Exact Mass | 302.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.64 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| CHEMBL513100 |
| (5R)-5-methoxy-5-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]furan-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9886 | 98.86% |
| Caco-2 | + | 0.7577 | 75.77% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6146 | 61.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8437 | 84.37% |
| OATP1B3 inhibitior | + | 0.9437 | 94.37% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8824 | 88.24% |
| P-glycoprotein inhibitior | - | 0.6550 | 65.50% |
| P-glycoprotein substrate | - | 0.8965 | 89.65% |
| CYP3A4 substrate | + | 0.5117 | 51.17% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8807 | 88.07% |
| CYP3A4 inhibition | - | 0.8987 | 89.87% |
| CYP2C9 inhibition | - | 0.8573 | 85.73% |
| CYP2C19 inhibition | - | 0.6434 | 64.34% |
| CYP2D6 inhibition | - | 0.9392 | 93.92% |
| CYP1A2 inhibition | - | 0.7374 | 73.74% |
| CYP2C8 inhibition | - | 0.7706 | 77.06% |
| CYP inhibitory promiscuity | - | 0.6887 | 68.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6007 | 60.07% |
| Eye corrosion | - | 0.7399 | 73.99% |
| Eye irritation | - | 0.9314 | 93.14% |
| Skin irritation | - | 0.5820 | 58.20% |
| Skin corrosion | - | 0.9367 | 93.67% |
| Ames mutagenesis | + | 0.5536 | 55.36% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7347 | 73.47% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6510 | 65.10% |
| skin sensitisation | - | 0.5525 | 55.25% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5764 | 57.64% |
| Acute Oral Toxicity (c) | III | 0.7099 | 70.99% |
| Estrogen receptor binding | + | 0.7222 | 72.22% |
| Androgen receptor binding | - | 0.8296 | 82.96% |
| Thyroid receptor binding | + | 0.5372 | 53.72% |
| Glucocorticoid receptor binding | + | 0.6149 | 61.49% |
| Aromatase binding | - | 0.5291 | 52.91% |
| PPAR gamma | - | 0.4845 | 48.45% |
| Honey bee toxicity | - | 0.9020 | 90.20% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8051 | 80.51% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.11% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.34% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.65% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.91% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.05% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.36% | 98.95% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 81.86% | 90.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.82% | 94.45% |
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 | 11472164 |
| LOTUS | LTS0129539 |
| wikiData | Q104934374 |