Bicycloalternarene D
| Internal ID | 9e4ec1c9-5d22-4f8a-b79c-1781eab35c8d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2E,6E)-10-hydroxy-10-[(2S,5R)-5-hydroxy-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]-2,6-dimethylundeca-2,6-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O6/c1-13(6-4-8-14(2)20(24)25)7-5-11-21(3,26)18-12-15-17(27-18)10-9-16(22)19(15)23/h7-8,16,18,22,26H,4-6,9-12H2,1-3H3,(H,24,25)/b13-7+,14-8+/t16-,18+,21?/m1/s1 |
| InChI Key | JWYZXXJKVUAVGS-SPSXDHFQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O6 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.04 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9850 | 98.50% |
| Caco-2 | - | 0.6070 | 60.70% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7802 | 78.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8716 | 87.16% |
| OATP1B3 inhibitior | + | 0.9303 | 93.03% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6021 | 60.21% |
| BSEP inhibitior | + | 0.9206 | 92.06% |
| P-glycoprotein inhibitior | - | 0.5609 | 56.09% |
| P-glycoprotein substrate | - | 0.7101 | 71.01% |
| CYP3A4 substrate | + | 0.6033 | 60.33% |
| CYP2C9 substrate | - | 0.5979 | 59.79% |
| CYP2D6 substrate | - | 0.8958 | 89.58% |
| CYP3A4 inhibition | + | 0.5580 | 55.80% |
| CYP2C9 inhibition | - | 0.8258 | 82.58% |
| CYP2C19 inhibition | - | 0.7963 | 79.63% |
| CYP2D6 inhibition | - | 0.9555 | 95.55% |
| CYP1A2 inhibition | - | 0.6525 | 65.25% |
| CYP2C8 inhibition | - | 0.7190 | 71.90% |
| CYP inhibitory promiscuity | - | 0.9365 | 93.65% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4666 | 46.66% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9144 | 91.44% |
| Skin irritation | + | 0.7291 | 72.91% |
| Skin corrosion | - | 0.9061 | 90.61% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3664 | 36.64% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8658 | 86.58% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6909 | 69.09% |
| Acute Oral Toxicity (c) | I | 0.3395 | 33.95% |
| Estrogen receptor binding | + | 0.7742 | 77.42% |
| Androgen receptor binding | + | 0.5656 | 56.56% |
| Thyroid receptor binding | + | 0.6249 | 62.49% |
| Glucocorticoid receptor binding | + | 0.7503 | 75.03% |
| Aromatase binding | + | 0.6896 | 68.96% |
| PPAR gamma | + | 0.7950 | 79.50% |
| Honey bee toxicity | - | 0.8723 | 87.23% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9851 | 98.51% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.82% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.20% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.53% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.58% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.22% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.69% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.63% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.81% | 99.17% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 85.80% | 95.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.73% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.93% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.73% | 93.04% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.49% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.09% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.84% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.96% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.18% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.14% | 86.33% |
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 | 139587255 |
| LOTUS | LTS0158010 |
| wikiData | Q77561178 |