Machaeridiol B
| Internal ID | c84e52de-ecc7-4c23-9d98-7d800828e929 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | 5-[(E)-2-(2-hydroxyphenyl)ethenyl]-2-[(1S,2S,5S)-5-methyl-2-prop-1-en-2-ylcyclohexyl]benzene-1,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H28O3/c1-15(2)19-11-8-16(3)12-20(19)24-22(26)13-17(14-23(24)27)9-10-18-6-4-5-7-21(18)25/h4-7,9-10,13-14,16,19-20,25-27H,1,8,11-12H2,2-3H3/b10-9+/t16-,19+,20-/m0/s1 |
| InChI Key | QZIGMIOMEWTNCH-VVNJCPJNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H28O3 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 6.07 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| CHEMBL467407 |
| SCHEMBL23925871 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | - | 0.5169 | 51.69% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7974 | 79.74% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.9077 | 90.77% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6088 | 60.88% |
| BSEP inhibitior | + | 0.7467 | 74.67% |
| P-glycoprotein inhibitior | + | 0.5765 | 57.65% |
| P-glycoprotein substrate | - | 0.7363 | 73.63% |
| CYP3A4 substrate | + | 0.5297 | 52.97% |
| CYP2C9 substrate | + | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.6930 | 69.30% |
| CYP3A4 inhibition | + | 0.6219 | 62.19% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | + | 0.5107 | 51.07% |
| CYP2D6 inhibition | - | 0.8489 | 84.89% |
| CYP1A2 inhibition | + | 0.8015 | 80.15% |
| CYP2C8 inhibition | + | 0.5828 | 58.28% |
| CYP inhibitory promiscuity | + | 0.8670 | 86.70% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7962 | 79.62% |
| Carcinogenicity (trinary) | Non-required | 0.6492 | 64.92% |
| Eye corrosion | - | 0.9796 | 97.96% |
| Eye irritation | - | 0.8260 | 82.60% |
| Skin irritation | - | 0.6816 | 68.16% |
| Skin corrosion | - | 0.7575 | 75.75% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6852 | 68.52% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.5935 | 59.35% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7998 | 79.98% |
| Acute Oral Toxicity (c) | III | 0.5655 | 56.55% |
| Estrogen receptor binding | + | 0.7788 | 77.88% |
| Androgen receptor binding | + | 0.8724 | 87.24% |
| Thyroid receptor binding | + | 0.6927 | 69.27% |
| Glucocorticoid receptor binding | - | 0.4870 | 48.70% |
| Aromatase binding | + | 0.6463 | 64.63% |
| PPAR gamma | + | 0.8414 | 84.14% |
| Honey bee toxicity | - | 0.8604 | 86.04% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.99% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.35% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.92% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.78% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.82% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.19% | 97.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.77% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.70% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.14% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.48% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.30% | 96.09% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.66% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10361425 |
| LOTUS | LTS0273043 |
| wikiData | Q105232065 |