Stachybogrisephenone B
| Internal ID | ceea64c2-858b-4dd8-ad2f-a9f4b3a809a2 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | (3-chloro-2,6-dihydroxy-4-methoxyphenyl)-(2-hydroxy-4-methoxy-6-methylphenyl)methanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H15ClO6/c1-7-4-8(22-2)5-9(18)12(7)15(20)13-10(19)6-11(23-3)14(17)16(13)21/h4-6,18-19,21H,1-3H3 |
| InChI Key | USHUAAQUOPNPQI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H15ClO6 |
| Molecular Weight | 338.74 g/mol |
| Exact Mass | 338.0557159 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.01 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| (3-chloro-2,6-dihydroxy-4-methoxyphenyl)-(2-hydroxy-4-methoxy-6-methylphenyl)methanone |
| RefChem:185266 |
| CHEBI:200240 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9807 | 98.07% |
| Caco-2 | + | 0.7941 | 79.41% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8711 | 87.11% |
| OATP2B1 inhibitior | - | 0.7095 | 70.95% |
| OATP1B1 inhibitior | + | 0.9225 | 92.25% |
| OATP1B3 inhibitior | + | 0.8412 | 84.12% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5724 | 57.24% |
| P-glycoprotein inhibitior | - | 0.7381 | 73.81% |
| P-glycoprotein substrate | - | 0.9327 | 93.27% |
| CYP3A4 substrate | + | 0.5230 | 52.30% |
| CYP2C9 substrate | - | 0.8155 | 81.55% |
| CYP2D6 substrate | - | 0.8202 | 82.02% |
| CYP3A4 inhibition | - | 0.6107 | 61.07% |
| CYP2C9 inhibition | + | 0.5114 | 51.14% |
| CYP2C19 inhibition | + | 0.7385 | 73.85% |
| CYP2D6 inhibition | - | 0.8660 | 86.60% |
| CYP1A2 inhibition | + | 0.7361 | 73.61% |
| CYP2C8 inhibition | + | 0.6326 | 63.26% |
| CYP inhibitory promiscuity | + | 0.8114 | 81.14% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6363 | 63.63% |
| Carcinogenicity (trinary) | Non-required | 0.6082 | 60.82% |
| Eye corrosion | - | 0.9746 | 97.46% |
| Eye irritation | + | 0.7831 | 78.31% |
| Skin irritation | - | 0.6840 | 68.40% |
| Skin corrosion | - | 0.9068 | 90.68% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6017 | 60.17% |
| Micronuclear | + | 0.5648 | 56.48% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7915 | 79.15% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6912 | 69.12% |
| Acute Oral Toxicity (c) | III | 0.5100 | 51.00% |
| Estrogen receptor binding | + | 0.8172 | 81.72% |
| Androgen receptor binding | + | 0.6009 | 60.09% |
| Thyroid receptor binding | + | 0.7332 | 73.32% |
| Glucocorticoid receptor binding | + | 0.8082 | 80.82% |
| Aromatase binding | + | 0.6711 | 67.11% |
| PPAR gamma | + | 0.8726 | 87.26% |
| Honey bee toxicity | - | 0.9362 | 93.62% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9908 | 99.08% |
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 | 96.95% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.70% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.37% | 94.00% |
| CHEMBL3194 | P02766 | Transthyretin | 92.16% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.44% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.58% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.02% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.99% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.28% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.02% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.69% | 91.07% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 83.75% | 91.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.39% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.24% | 96.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.56% | 89.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.33% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139583964 |
| LOTUS | LTS0187318 |
| wikiData | Q75069866 |