Orsellide A1
| Internal ID | 0677a1bb-9fb4-4070-870e-1be7fd63e355 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | [(2S,3S,5R,6S)-2-ethoxy-5-hydroxy-6-methyl-4-oxooxan-3-yl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H20O8/c1-4-22-16-14(13(20)12(19)8(3)23-16)24-15(21)11-7(2)5-9(17)6-10(11)18/h5-6,8,12,14,16-19H,4H2,1-3H3/t8-,12+,14+,16-/m0/s1 |
| InChI Key | FTDLNCOFPDXPIB-PADWCBLRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H20O8 |
| Molecular Weight | 340.32 g/mol |
| Exact Mass | 340.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 0.64 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| [(2S,3S,5R,6S)-2-ethoxy-5-hydroxy-6-methyl-4-oxooxan-3-yl] 2,4-dihydroxy-6-methylbenzoate |
| ((2S,3S,5R,6S)-2-ethoxy-5-hydroxy-6-methyl-4-oxooxan-3-yl) 2,4-dihydroxy-6-methylbenzoate |
| RefChem:168583 |
| CHEBI:214252 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7510 | 75.10% |
| Caco-2 | + | 0.5878 | 58.78% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7886 | 78.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8915 | 89.15% |
| OATP1B3 inhibitior | - | 0.3249 | 32.49% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8034 | 80.34% |
| P-glycoprotein inhibitior | - | 0.6944 | 69.44% |
| P-glycoprotein substrate | - | 0.8221 | 82.21% |
| CYP3A4 substrate | + | 0.5895 | 58.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8863 | 88.63% |
| CYP3A4 inhibition | - | 0.8170 | 81.70% |
| CYP2C9 inhibition | + | 0.5987 | 59.87% |
| CYP2C19 inhibition | - | 0.6146 | 61.46% |
| CYP2D6 inhibition | - | 0.9452 | 94.52% |
| CYP1A2 inhibition | - | 0.6785 | 67.85% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.5244 | 52.44% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7545 | 75.45% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.7534 | 75.34% |
| Skin irritation | - | 0.8179 | 81.79% |
| Skin corrosion | - | 0.9571 | 95.71% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7367 | 73.67% |
| Micronuclear | + | 0.5707 | 57.07% |
| Hepatotoxicity | + | 0.5053 | 50.53% |
| skin sensitisation | - | 0.8355 | 83.55% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5363 | 53.63% |
| Acute Oral Toxicity (c) | III | 0.8406 | 84.06% |
| Estrogen receptor binding | + | 0.7445 | 74.45% |
| Androgen receptor binding | + | 0.5208 | 52.08% |
| Thyroid receptor binding | + | 0.5955 | 59.55% |
| Glucocorticoid receptor binding | + | 0.6990 | 69.90% |
| Aromatase binding | - | 0.5949 | 59.49% |
| PPAR gamma | + | 0.5180 | 51.80% |
| Honey bee toxicity | - | 0.8446 | 84.46% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9300 | 93.00% |
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 | 96.45% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.97% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.35% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.31% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.28% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.92% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.65% | 94.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.02% | 95.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.58% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.40% | 95.56% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.31% | 96.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.42% | 97.36% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.74% | 90.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.92% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.49% | 95.89% |
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 | 139586000 |
| LOTUS | LTS0001014 |
| wikiData | Q77496665 |