6-Methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol
| Internal ID | 9939bf09-711f-4066-9917-c4a53f24bbfa |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 6-methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol |
| SMILES (Canonical) | CC1=CC=C(CC1(CCCCCCCCCCCCC(C)C)O)O |
| SMILES (Isomeric) | CC1=CC=C(CC1(CCCCCCCCCCCCC(C)C)O)O |
| InChI | InChI=1S/C22H40O2/c1-19(2)14-12-10-8-6-4-5-7-9-11-13-17-22(24)18-21(23)16-15-20(22)3/h15-16,19,23-24H,4-14,17-18H2,1-3H3 |
| InChI Key | WCOSYNAQNSDAEF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H40O2 |
| Molecular Weight | 336.60 g/mol |
| Exact Mass | 336.302830514 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 6.85 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | + | 0.6942 | 69.42% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5568 | 55.68% |
| OATP2B1 inhibitior | - | 0.8534 | 85.34% |
| OATP1B1 inhibitior | + | 0.9362 | 93.62% |
| OATP1B3 inhibitior | + | 0.9493 | 94.93% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7927 | 79.27% |
| P-glycoprotein inhibitior | - | 0.7420 | 74.20% |
| P-glycoprotein substrate | - | 0.6090 | 60.90% |
| CYP3A4 substrate | - | 0.5303 | 53.03% |
| CYP2C9 substrate | - | 0.7947 | 79.47% |
| CYP2D6 substrate | - | 0.8620 | 86.20% |
| CYP3A4 inhibition | - | 0.7785 | 77.85% |
| CYP2C9 inhibition | - | 0.7630 | 76.30% |
| CYP2C19 inhibition | - | 0.6952 | 69.52% |
| CYP2D6 inhibition | - | 0.9215 | 92.15% |
| CYP1A2 inhibition | - | 0.8421 | 84.21% |
| CYP2C8 inhibition | - | 0.9381 | 93.81% |
| CYP inhibitory promiscuity | - | 0.7160 | 71.60% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9028 | 90.28% |
| Carcinogenicity (trinary) | Non-required | 0.6308 | 63.08% |
| Eye corrosion | - | 0.9704 | 97.04% |
| Eye irritation | - | 0.7304 | 73.04% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9588 | 95.88% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7208 | 72.08% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5663 | 56.63% |
| skin sensitisation | + | 0.6678 | 66.78% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6117 | 61.17% |
| Acute Oral Toxicity (c) | III | 0.4938 | 49.38% |
| Estrogen receptor binding | - | 0.6192 | 61.92% |
| Androgen receptor binding | - | 0.5108 | 51.08% |
| Thyroid receptor binding | + | 0.6917 | 69.17% |
| Glucocorticoid receptor binding | - | 0.6221 | 62.21% |
| Aromatase binding | - | 0.6247 | 62.47% |
| PPAR gamma | + | 0.8438 | 84.38% |
| Honey bee toxicity | - | 0.9688 | 96.88% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.5224 | 52.24% |
| Fish aquatic toxicity | + | 0.9504 | 95.04% |
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 | 94.59% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.01% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.74% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.52% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.66% | 93.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.97% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.32% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.74% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.99% | 97.79% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.57% | 93.31% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.04% | 97.29% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.35% | 87.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.25% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163192339 |
| LOTUS | LTS0172242 |
| wikiData | Q105301983 |