5-O-Methylsulochrin
| Internal ID | d5ad4ec4-e750-48e0-82c4-3a13afc735ce |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3,5-dimethoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H18O7/c1-9-5-12(19)16(13(20)6-9)17(21)15-11(18(22)25-4)7-10(23-2)8-14(15)24-3/h5-8,19-20H,1-4H3 |
| InChI Key | YLCJNMGKCHGJRF-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C18H18O7 |
| Molecular Weight | 346.30 g/mol |
| Exact Mass | 346.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.44 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 42AGT8ZR2P |
| 77282-69-0 |
| methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3,5-dimethoxybenzoate |
| UNII-42AGT8ZR2P |
| DTXSID801018082 |
| Benzoic acid, 2-(2,6-dihydroxy-4-methylbenzoyl)-3,5-dimethoxy-, methyl ester |
| RefChem:103319 |
| DTXCID201476309 |
| Methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3,5-dimethoxybenzoic acid |
| MEGxm0_000017 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9450 | 94.50% |
| Caco-2 | + | 0.8770 | 87.70% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8663 | 86.63% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.9200 | 92.00% |
| OATP1B3 inhibitior | - | 0.5698 | 56.98% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.5803 | 58.03% |
| P-glycoprotein inhibitior | + | 0.5924 | 59.24% |
| P-glycoprotein substrate | - | 0.8958 | 89.58% |
| CYP3A4 substrate | - | 0.5421 | 54.21% |
| CYP2C9 substrate | - | 0.8135 | 81.35% |
| CYP2D6 substrate | - | 0.8528 | 85.28% |
| CYP3A4 inhibition | - | 0.8310 | 83.10% |
| CYP2C9 inhibition | - | 0.7343 | 73.43% |
| CYP2C19 inhibition | - | 0.8817 | 88.17% |
| CYP2D6 inhibition | - | 0.8907 | 89.07% |
| CYP1A2 inhibition | - | 0.6138 | 61.38% |
| CYP2C8 inhibition | + | 0.5194 | 51.94% |
| CYP inhibitory promiscuity | - | 0.6980 | 69.80% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7156 | 71.56% |
| Carcinogenicity (trinary) | Non-required | 0.7193 | 71.93% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | + | 0.7949 | 79.49% |
| Skin irritation | - | 0.8241 | 82.41% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5918 | 59.18% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6653 | 66.53% |
| skin sensitisation | - | 0.9583 | 95.83% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.6059 | 60.59% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5950 | 59.50% |
| Acute Oral Toxicity (c) | II | 0.6323 | 63.23% |
| Estrogen receptor binding | + | 0.7594 | 75.94% |
| Androgen receptor binding | + | 0.5735 | 57.35% |
| Thyroid receptor binding | + | 0.5658 | 56.58% |
| Glucocorticoid receptor binding | + | 0.7226 | 72.26% |
| Aromatase binding | - | 0.4919 | 49.19% |
| PPAR gamma | + | 0.7272 | 72.72% |
| Honey bee toxicity | - | 0.9108 | 91.08% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9878 | 98.78% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.83% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.24% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.52% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.80% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.47% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.40% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.22% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.51% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.25% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.81% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.78% | 91.07% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.51% | 94.42% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.17% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.80% | 99.17% |
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 | 23983701 |
| LOTUS | LTS0022238 |
| wikiData | Q27258522 |