Alternaphenol A
| Internal ID | c3979986-dad4-40c4-892e-5fdad3e1e0df |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | methyl 4-[2-[2-(2,6-dihydroxy-4-methoxycarbonylbenzoyl)-3-hydroxyphenyl]-7-hydroxy-3-oxoinden-1-yl]-3,5-dihydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H22O12/c1-43-31(41)13-9-19(35)26(20(36)10-13)28-23-16(6-4-7-17(23)33)29(39)25(28)15-5-3-8-18(34)24(15)30(40)27-21(37)11-14(12-22(27)38)32(42)44-2/h3-12,33-38H,1-2H3 |
| InChI Key | XPKYOQMAQBMFLX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H22O12 |
| Molecular Weight | 598.50 g/mol |
| Exact Mass | 598.11112613 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.88 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | - | 0.8134 | 81.34% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8221 | 82.21% |
| OATP2B1 inhibitior | - | 0.5728 | 57.28% |
| OATP1B1 inhibitior | + | 0.8306 | 83.06% |
| OATP1B3 inhibitior | + | 0.8711 | 87.11% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9588 | 95.88% |
| BSEP inhibitior | + | 0.5851 | 58.51% |
| P-glycoprotein inhibitior | + | 0.7210 | 72.10% |
| P-glycoprotein substrate | - | 0.6858 | 68.58% |
| CYP3A4 substrate | + | 0.5750 | 57.50% |
| CYP2C9 substrate | - | 0.8114 | 81.14% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.7396 | 73.96% |
| CYP2C9 inhibition | + | 0.8356 | 83.56% |
| CYP2C19 inhibition | + | 0.5725 | 57.25% |
| CYP2D6 inhibition | - | 0.8442 | 84.42% |
| CYP1A2 inhibition | + | 0.7117 | 71.17% |
| CYP2C8 inhibition | + | 0.6407 | 64.07% |
| CYP inhibitory promiscuity | + | 0.8287 | 82.87% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8854 | 88.54% |
| Carcinogenicity (trinary) | Danger | 0.4358 | 43.58% |
| Eye corrosion | - | 0.9950 | 99.50% |
| Eye irritation | - | 0.6259 | 62.59% |
| Skin irritation | - | 0.7138 | 71.38% |
| Skin corrosion | - | 0.9474 | 94.74% |
| Ames mutagenesis | + | 0.6677 | 66.77% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7622 | 76.22% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.8313 | 83.13% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.8169 | 81.69% |
| Acute Oral Toxicity (c) | II | 0.3909 | 39.09% |
| Estrogen receptor binding | + | 0.8080 | 80.80% |
| Androgen receptor binding | + | 0.5359 | 53.59% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7274 | 72.74% |
| Aromatase binding | - | 0.5500 | 55.00% |
| PPAR gamma | + | 0.6657 | 66.57% |
| Honey bee toxicity | - | 0.9309 | 93.09% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.31% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.03% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.66% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.87% | 93.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.87% | 98.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.76% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.59% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.81% | 96.38% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.62% | 94.73% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.58% | 97.79% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.37% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.11% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.43% | 94.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.65% | 96.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.63% | 90.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.85% | 94.42% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.78% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.44% | 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 | 132608725 |
| LOTUS | LTS0240016 |
| wikiData | Q104201214 |