Orsellide C
| Internal ID | 456561bf-9858-4c73-b8b4-01ecf49b86e8 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | (2-methoxy-6-methyl-4-oxooxan-3-yl) 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O7/c1-7-4-9(16)6-10(17)12(7)14(19)22-13-11(18)5-8(2)21-15(13)20-3/h4,6,8,13,15-17H,5H2,1-3H3 |
| InChI Key | SCIDNYISLWFEKY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H18O7 |
| Molecular Weight | 310.30 g/mol |
| Exact Mass | 310.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.28 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7105 | 71.05% |
| Caco-2 | + | 0.7974 | 79.74% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6299 | 62.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9098 | 90.98% |
| OATP1B3 inhibitior | + | 0.8150 | 81.50% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9107 | 91.07% |
| P-glycoprotein inhibitior | - | 0.5707 | 57.07% |
| P-glycoprotein substrate | - | 0.8784 | 87.84% |
| CYP3A4 substrate | + | 0.5973 | 59.73% |
| CYP2C9 substrate | + | 0.5962 | 59.62% |
| CYP2D6 substrate | - | 0.8816 | 88.16% |
| CYP3A4 inhibition | - | 0.8335 | 83.35% |
| CYP2C9 inhibition | - | 0.8986 | 89.86% |
| CYP2C19 inhibition | - | 0.8911 | 89.11% |
| CYP2D6 inhibition | - | 0.8085 | 80.85% |
| CYP1A2 inhibition | - | 0.6830 | 68.30% |
| CYP2C8 inhibition | - | 0.6308 | 63.08% |
| CYP inhibitory promiscuity | - | 0.8235 | 82.35% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9011 | 90.11% |
| Carcinogenicity (trinary) | Non-required | 0.6574 | 65.74% |
| Eye corrosion | - | 0.9715 | 97.15% |
| Eye irritation | - | 0.5669 | 56.69% |
| Skin irritation | - | 0.8131 | 81.31% |
| Skin corrosion | - | 0.9435 | 94.35% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4920 | 49.20% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6262 | 62.62% |
| skin sensitisation | - | 0.8939 | 89.39% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6791 | 67.91% |
| Acute Oral Toxicity (c) | III | 0.5581 | 55.81% |
| Estrogen receptor binding | + | 0.7148 | 71.48% |
| Androgen receptor binding | - | 0.5077 | 50.77% |
| Thyroid receptor binding | - | 0.5460 | 54.60% |
| Glucocorticoid receptor binding | - | 0.5206 | 52.06% |
| Aromatase binding | - | 0.7794 | 77.94% |
| PPAR gamma | + | 0.5304 | 53.04% |
| Honey bee toxicity | - | 0.8484 | 84.84% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8419 | 84.19% |
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 | 97.94% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.27% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.00% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.75% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.76% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.10% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.36% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.21% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.84% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.25% | 99.23% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 84.19% | 95.64% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.63% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.21% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.58% | 92.50% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.32% | 93.65% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 80.69% | 95.70% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.61% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.50% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.01% | 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 | 73069410 |
| LOTUS | LTS0006141 |
| wikiData | Q75059845 |