(3S,7S)-7-O-n-butylresorcylide
| Internal ID | 445c72ad-68a8-4f7d-9055-3dd1d3948969 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4S,8S)-8-butoxy-14,16-dihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-2,10-dione |
| SMILES (Canonical) | CCCCOC1CCCC(OC(=O)C2=C(CC(=O)C1)C=C(C=C2O)O)C |
| SMILES (Isomeric) | CCCCO[C@H]1CCC[C@@H](OC(=O)C2=C(CC(=O)C1)C=C(C=C2O)O)C |
| InChI | InChI=1S/C20H28O6/c1-3-4-8-25-17-7-5-6-13(2)26-20(24)19-14(9-15(21)11-17)10-16(22)12-18(19)23/h10,12-13,17,22-23H,3-9,11H2,1-2H3/t13-,17-/m0/s1 |
| InChI Key | HUNPRLTYJQUZDJ-GUYCJALGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H28O6 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.51 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9438 | 94.38% |
| Caco-2 | + | 0.5712 | 57.12% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7969 | 79.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8145 | 81.45% |
| OATP1B3 inhibitior | + | 0.9111 | 91.11% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5283 | 52.83% |
| P-glycoprotein inhibitior | - | 0.6309 | 63.09% |
| P-glycoprotein substrate | - | 0.6873 | 68.73% |
| CYP3A4 substrate | + | 0.6333 | 63.33% |
| CYP2C9 substrate | + | 0.8190 | 81.90% |
| CYP2D6 substrate | - | 0.8599 | 85.99% |
| CYP3A4 inhibition | + | 0.7458 | 74.58% |
| CYP2C9 inhibition | - | 0.7403 | 74.03% |
| CYP2C19 inhibition | + | 0.5228 | 52.28% |
| CYP2D6 inhibition | - | 0.8686 | 86.86% |
| CYP1A2 inhibition | + | 0.5925 | 59.25% |
| CYP2C8 inhibition | + | 0.6033 | 60.33% |
| CYP inhibitory promiscuity | - | 0.7094 | 70.94% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7455 | 74.55% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.6574 | 65.74% |
| Skin irritation | - | 0.8299 | 82.99% |
| Skin corrosion | - | 0.9598 | 95.98% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4443 | 44.43% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7930 | 79.30% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6752 | 67.52% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6206 | 62.06% |
| Acute Oral Toxicity (c) | III | 0.4867 | 48.67% |
| Estrogen receptor binding | + | 0.7137 | 71.37% |
| Androgen receptor binding | + | 0.7940 | 79.40% |
| Thyroid receptor binding | - | 0.5744 | 57.44% |
| Glucocorticoid receptor binding | + | 0.7537 | 75.37% |
| Aromatase binding | + | 0.5804 | 58.04% |
| PPAR gamma | + | 0.6950 | 69.50% |
| Honey bee toxicity | - | 0.9418 | 94.18% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9903 | 99.03% |
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 | 98.94% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.54% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.42% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.48% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.89% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.07% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.69% | 96.21% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 91.44% | 95.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.99% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.59% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.19% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.24% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.13% | 94.45% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.66% | 99.18% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.75% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.70% | 93.56% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 83.63% | 80.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.33% | 92.62% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.67% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.21% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.19% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.53% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.05% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.78% | 94.73% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 80.23% | 96.12% |
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 | 139590526 |
| LOTUS | LTS0053545 |
| wikiData | Q105033941 |