Orsellide A
| Internal ID | a6b065df-c7cf-46ea-a698-238633d5223f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | (5-hydroxy-2-methoxy-6-methyl-4-oxooxan-3-yl) 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O8/c1-6-4-8(16)5-9(17)10(6)14(20)23-13-12(19)11(18)7(2)22-15(13)21-3/h4-5,7,11,13,15-18H,1-3H3 |
| InChI Key | NIESVUZNUQXFRG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H18O8 |
| Molecular Weight | 326.30 g/mol |
| Exact Mass | 326.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 0.25 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6912 | 69.12% |
| Caco-2 | + | 0.5879 | 58.79% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6402 | 64.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8974 | 89.74% |
| OATP1B3 inhibitior | - | 0.2243 | 22.43% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8991 | 89.91% |
| P-glycoprotein inhibitior | - | 0.6778 | 67.78% |
| P-glycoprotein substrate | - | 0.8661 | 86.61% |
| CYP3A4 substrate | + | 0.5970 | 59.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8863 | 88.63% |
| CYP3A4 inhibition | - | 0.8503 | 85.03% |
| CYP2C9 inhibition | - | 0.9200 | 92.00% |
| CYP2C19 inhibition | - | 0.9105 | 91.05% |
| CYP2D6 inhibition | - | 0.8822 | 88.22% |
| CYP1A2 inhibition | - | 0.7683 | 76.83% |
| CYP2C8 inhibition | - | 0.5618 | 56.18% |
| CYP inhibitory promiscuity | - | 0.6710 | 67.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9011 | 90.11% |
| Carcinogenicity (trinary) | Non-required | 0.6427 | 64.27% |
| Eye corrosion | - | 0.9578 | 95.78% |
| Eye irritation | - | 0.7292 | 72.92% |
| Skin irritation | - | 0.7467 | 74.67% |
| Skin corrosion | - | 0.9426 | 94.26% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6854 | 68.54% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5928 | 59.28% |
| skin sensitisation | - | 0.9281 | 92.81% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6119 | 61.19% |
| Acute Oral Toxicity (c) | III | 0.4779 | 47.79% |
| Estrogen receptor binding | + | 0.7147 | 71.47% |
| Androgen receptor binding | - | 0.5081 | 50.81% |
| Thyroid receptor binding | + | 0.5837 | 58.37% |
| Glucocorticoid receptor binding | - | 0.4689 | 46.89% |
| Aromatase binding | - | 0.7206 | 72.06% |
| PPAR gamma | - | 0.5951 | 59.51% |
| Honey bee toxicity | - | 0.8250 | 82.50% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8437 | 84.37% |
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 | 97.31% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.04% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.88% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.82% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.81% | 94.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 89.15% | 95.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.56% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.51% | 97.36% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.01% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.75% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 86.33% | 90.71% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 86.08% | 95.70% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.79% | 99.23% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.33% | 94.42% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.92% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.88% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.61% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.20% | 90.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.50% | 93.65% |
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 | 73001684 |
| LOTUS | LTS0012442 |
| wikiData | Q105179777 |