4-Hydroxy-2-(2-hydroxy-3-methoxy-5-methylbenzoyl)-6-methoxybenzaldehyde
| Internal ID | 380c463e-1e6f-4ca6-9592-1dd2b8a20432 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | 4-hydroxy-2-(2-hydroxy-3-methoxy-5-methylbenzoyl)-6-methoxybenzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H16O6/c1-9-4-12(17(21)15(5-9)23-3)16(20)11-6-10(19)7-14(22-2)13(11)8-18/h4-8,19,21H,1-3H3 |
| InChI Key | KPTNCHGMLXFDLF-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H16O6 |
| Molecular Weight | 316.30 g/mol |
| Exact Mass | 316.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.47 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9762 | 97.62% |
| Caco-2 | + | 0.8204 | 82.04% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8758 | 87.58% |
| OATP2B1 inhibitior | - | 0.5766 | 57.66% |
| OATP1B1 inhibitior | + | 0.8162 | 81.62% |
| OATP1B3 inhibitior | - | 0.2711 | 27.11% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5649 | 56.49% |
| P-glycoprotein inhibitior | - | 0.5397 | 53.97% |
| P-glycoprotein substrate | - | 0.8137 | 81.37% |
| CYP3A4 substrate | - | 0.5296 | 52.96% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.8090 | 80.90% |
| CYP3A4 inhibition | - | 0.8647 | 86.47% |
| CYP2C9 inhibition | - | 0.8974 | 89.74% |
| CYP2C19 inhibition | - | 0.6544 | 65.44% |
| CYP2D6 inhibition | - | 0.7762 | 77.62% |
| CYP1A2 inhibition | + | 0.7522 | 75.22% |
| CYP2C8 inhibition | + | 0.5892 | 58.92% |
| CYP inhibitory promiscuity | - | 0.6885 | 68.85% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.7328 | 73.28% |
| Carcinogenicity (trinary) | Non-required | 0.6514 | 65.14% |
| Eye corrosion | - | 0.9670 | 96.70% |
| Eye irritation | + | 0.8186 | 81.86% |
| Skin irritation | - | 0.7921 | 79.21% |
| Skin corrosion | - | 0.9541 | 95.41% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7416 | 74.16% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.9287 | 92.87% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.4944 | 49.44% |
| Acute Oral Toxicity (c) | III | 0.5604 | 56.04% |
| Estrogen receptor binding | + | 0.8335 | 83.35% |
| Androgen receptor binding | + | 0.5721 | 57.21% |
| Thyroid receptor binding | + | 0.7142 | 71.42% |
| Glucocorticoid receptor binding | + | 0.8162 | 81.62% |
| Aromatase binding | + | 0.6853 | 68.53% |
| PPAR gamma | + | 0.6228 | 62.28% |
| Honey bee toxicity | - | 0.9021 | 90.21% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9757 | 97.57% |
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 | 98.09% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.35% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.08% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 87.30% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.15% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.00% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.89% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.78% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.50% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.32% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.97% | 98.95% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.62% | 94.42% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.22% | 94.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.68% | 97.36% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10245206 |
| LOTUS | LTS0220946 |
| wikiData | Q105144377 |