(3S,7S)-7-hydroxyresorcylide
| Internal ID | e04cabcb-613e-4a9f-b4c1-065f2b58cd12 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4S,8S)-8,14,16-trihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-2,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H20O6/c1-9-3-2-4-11(17)7-12(18)5-10-6-13(19)8-14(20)15(10)16(21)22-9/h6,8-9,11,17,19-20H,2-5,7H2,1H3/t9-,11-/m0/s1 |
| InChI Key | TXFYYWHRTDECTR-ONGXEEELSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H20O6 |
| Molecular Weight | 308.33 g/mol |
| Exact Mass | 308.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.69 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| (4S,8S)-8,14,16-trihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-2,10-dione |
| (4S,8S)-8,14,16-trihydroxy-4-methyl-3-oxabicyclo(10.4.0)hexadeca-1(12),13,15-triene-2,10-dione |
| RefChem:69402 |
| CHEBI:212964 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9542 | 95.42% |
| Caco-2 | + | 0.5283 | 52.83% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7341 | 73.41% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.8535 | 85.35% |
| OATP1B3 inhibitior | + | 0.9261 | 92.61% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9321 | 93.21% |
| BSEP inhibitior | - | 0.8954 | 89.54% |
| P-glycoprotein inhibitior | - | 0.8872 | 88.72% |
| P-glycoprotein substrate | - | 0.8390 | 83.90% |
| CYP3A4 substrate | + | 0.5770 | 57.70% |
| CYP2C9 substrate | + | 0.8148 | 81.48% |
| CYP2D6 substrate | - | 0.8441 | 84.41% |
| CYP3A4 inhibition | + | 0.6274 | 62.74% |
| CYP2C9 inhibition | - | 0.9053 | 90.53% |
| CYP2C19 inhibition | - | 0.8465 | 84.65% |
| CYP2D6 inhibition | - | 0.9241 | 92.41% |
| CYP1A2 inhibition | + | 0.6065 | 60.65% |
| CYP2C8 inhibition | - | 0.7642 | 76.42% |
| CYP inhibitory promiscuity | - | 0.9770 | 97.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9111 | 91.11% |
| Carcinogenicity (trinary) | Non-required | 0.7156 | 71.56% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.4925 | 49.25% |
| Skin irritation | - | 0.5953 | 59.53% |
| Skin corrosion | - | 0.8842 | 88.42% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5975 | 59.75% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.8379 | 83.79% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5652 | 56.52% |
| Acute Oral Toxicity (c) | III | 0.4941 | 49.41% |
| Estrogen receptor binding | + | 0.7696 | 76.96% |
| Androgen receptor binding | + | 0.7524 | 75.24% |
| Thyroid receptor binding | - | 0.6911 | 69.11% |
| Glucocorticoid receptor binding | + | 0.7465 | 74.65% |
| Aromatase binding | - | 0.5987 | 59.87% |
| PPAR gamma | + | 0.8159 | 81.59% |
| Honey bee toxicity | - | 0.9107 | 91.07% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9728 | 97.28% |
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 | 98.00% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.41% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.03% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.76% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.56% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.29% | 92.94% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.00% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.87% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.58% | 89.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 86.55% | 95.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.19% | 95.89% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 82.89% | 96.12% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.63% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.03% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.95% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.52% | 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 | 26500987 |
| LOTUS | LTS0180079 |
| wikiData | Q105266721 |