3-(2,4-Dihydroxy-6-methylbenzyl)-orsellinaldehyde
| Internal ID | d7e860ce-04c8-4892-abc1-5a548f17ac6d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylmethanes |
| IUPAC Name | 3-[(2,4-dihydroxy-6-methylphenyl)methyl]-2,4-dihydroxy-6-methylbenzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H16O5/c1-8-3-10(18)5-15(20)11(8)6-12-14(19)4-9(2)13(7-17)16(12)21/h3-5,7,18-21H,6H2,1-2H3 |
| InChI Key | DOKDJQJWWVMHLL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H16O5 |
| Molecular Weight | 288.29 g/mol |
| Exact Mass | 288.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9871 | 98.71% |
| Caco-2 | + | 0.6726 | 67.26% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8680 | 86.80% |
| OATP2B1 inhibitior | - | 0.5484 | 54.84% |
| OATP1B1 inhibitior | + | 0.7296 | 72.96% |
| OATP1B3 inhibitior | + | 0.9143 | 91.43% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6668 | 66.68% |
| P-glycoprotein inhibitior | - | 0.9272 | 92.72% |
| P-glycoprotein substrate | - | 0.9345 | 93.45% |
| CYP3A4 substrate | - | 0.5852 | 58.52% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.7972 | 79.72% |
| CYP3A4 inhibition | + | 0.6079 | 60.79% |
| CYP2C9 inhibition | + | 0.5969 | 59.69% |
| CYP2C19 inhibition | + | 0.7541 | 75.41% |
| CYP2D6 inhibition | - | 0.8023 | 80.23% |
| CYP1A2 inhibition | + | 0.7388 | 73.88% |
| CYP2C8 inhibition | - | 0.6210 | 62.10% |
| CYP inhibitory promiscuity | + | 0.6921 | 69.21% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7845 | 78.45% |
| Carcinogenicity (trinary) | Non-required | 0.8019 | 80.19% |
| Eye corrosion | - | 0.9680 | 96.80% |
| Eye irritation | + | 0.7964 | 79.64% |
| Skin irritation | - | 0.6181 | 61.81% |
| Skin corrosion | - | 0.8066 | 80.66% |
| Ames mutagenesis | - | 0.5137 | 51.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5232 | 52.32% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | + | 0.4837 | 48.37% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7728 | 77.28% |
| Acute Oral Toxicity (c) | III | 0.8532 | 85.32% |
| Estrogen receptor binding | + | 0.9208 | 92.08% |
| Androgen receptor binding | + | 0.5221 | 52.21% |
| Thyroid receptor binding | + | 0.6441 | 64.41% |
| Glucocorticoid receptor binding | + | 0.8814 | 88.14% |
| Aromatase binding | + | 0.5924 | 59.24% |
| PPAR gamma | + | 0.7925 | 79.25% |
| Honey bee toxicity | - | 0.8861 | 88.61% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9917 | 99.17% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.12% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.28% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.08% | 94.73% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 92.80% | 96.12% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.49% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.06% | 98.95% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.75% | 83.57% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 90.41% | 95.70% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.49% | 91.49% |
| CHEMBL3194 | P02766 | Transthyretin | 85.36% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.07% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.97% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.82% | 89.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.01% | 97.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139585170 |
| LOTUS | LTS0086357 |
| wikiData | Q77385126 |