Machaeriol A
| Internal ID | 9a864767-3568-4cf3-9882-02f82990a57c |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | (6aS,9S,10aS)-6,6,9-trimethyl-3-[(E)-2-phenylethenyl]-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol |
| SMILES (Canonical) | CC1CCC2C(C1)C3=C(C=C(C=C3OC2(C)C)C=CC4=CC=CC=C4)O |
| SMILES (Isomeric) | C[C@H]1CC[C@H]2[C@H](C1)C3=C(C=C(C=C3OC2(C)C)/C=C/C4=CC=CC=C4)O |
| InChI | InChI=1S/C24H28O2/c1-16-9-12-20-19(13-16)23-21(25)14-18(15-22(23)26-24(20,2)3)11-10-17-7-5-4-6-8-17/h4-8,10-11,14-16,19-20,25H,9,12-13H2,1-3H3/b11-10+/t16-,19-,20-/m0/s1 |
| InChI Key | KCNFZTIIENBEPU-TUCATBTLSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H28O2 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.208930132 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.25 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEMBL494422 |
| (6aS,9S,10aS)-6,6,9-trimethyl-3-[(E)-2-phenylethenyl]-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.7103 | 71.03% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5248 | 52.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8634 | 86.34% |
| OATP1B3 inhibitior | + | 0.9653 | 96.53% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8284 | 82.84% |
| P-glycoprotein inhibitior | + | 0.6070 | 60.70% |
| P-glycoprotein substrate | - | 0.8497 | 84.97% |
| CYP3A4 substrate | + | 0.6237 | 62.37% |
| CYP2C9 substrate | + | 0.5918 | 59.18% |
| CYP2D6 substrate | + | 0.3827 | 38.27% |
| CYP3A4 inhibition | - | 0.9010 | 90.10% |
| CYP2C9 inhibition | - | 0.7244 | 72.44% |
| CYP2C19 inhibition | + | 0.5421 | 54.21% |
| CYP2D6 inhibition | - | 0.8895 | 88.95% |
| CYP1A2 inhibition | + | 0.6434 | 64.34% |
| CYP2C8 inhibition | + | 0.8274 | 82.74% |
| CYP inhibitory promiscuity | - | 0.6814 | 68.14% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7015 | 70.15% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9108 | 91.08% |
| Skin irritation | - | 0.7398 | 73.98% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8961 | 89.61% |
| Micronuclear | - | 0.9341 | 93.41% |
| Hepatotoxicity | - | 0.7185 | 71.85% |
| skin sensitisation | - | 0.7397 | 73.97% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7910 | 79.10% |
| Acute Oral Toxicity (c) | III | 0.7766 | 77.66% |
| Estrogen receptor binding | + | 0.7958 | 79.58% |
| Androgen receptor binding | + | 0.8663 | 86.63% |
| Thyroid receptor binding | + | 0.7172 | 71.72% |
| Glucocorticoid receptor binding | + | 0.5730 | 57.30% |
| Aromatase binding | + | 0.6887 | 68.87% |
| PPAR gamma | + | 0.7599 | 75.99% |
| Honey bee toxicity | - | 0.8560 | 85.60% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9933 | 99.33% |
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 | 99.34% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.30% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.31% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.41% | 94.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.58% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.65% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.31% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.68% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.18% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.72% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.99% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.71% | 91.49% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.58% | 94.08% |
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 | 10089121 |
| LOTUS | LTS0150319 |
| wikiData | Q105138850 |