(2-Methyl-4,5-ditridecyl-1,4-cyclohexadienyl)methanol
| Internal ID | ccf9570a-2e40-4ef9-8808-fa795841c9c8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols |
| IUPAC Name | [2-methyl-4,5-di(tridecyl)cyclohexa-1,4-dien-1-yl]methanol |
| SMILES (Canonical) | CCCCCCCCCCCCCC1=C(CC(=C(C1)C)CO)CCCCCCCCCCCCC |
| SMILES (Isomeric) | CCCCCCCCCCCCCC1=C(CC(=C(C1)C)CO)CCCCCCCCCCCCC |
| InChI | InChI=1S/C34H64O/c1-4-6-8-10-12-14-16-18-20-22-24-26-32-28-31(3)34(30-35)29-33(32)27-25-23-21-19-17-15-13-11-9-7-5-2/h35H,4-30H2,1-3H3 |
| InChI Key | OTCMZAZJVCILSR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H64O |
| Molecular Weight | 488.90 g/mol |
| Exact Mass | 488.495716661 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 13.40 |
| Atomic LogP (AlogP) | 11.79 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 25 |
| (2-methyl-4,5-ditridecyl-1,4-cyclohexadienyl)methanol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | - | 0.5433 | 54.33% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Lysosomes | 0.6557 | 65.57% |
| OATP2B1 inhibitior | - | 0.8517 | 85.17% |
| OATP1B1 inhibitior | + | 0.8994 | 89.94% |
| OATP1B3 inhibitior | + | 0.8899 | 88.99% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.6168 | 61.68% |
| P-glycoprotein inhibitior | - | 0.5608 | 56.08% |
| P-glycoprotein substrate | - | 0.7494 | 74.94% |
| CYP3A4 substrate | - | 0.5849 | 58.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7450 | 74.50% |
| CYP3A4 inhibition | - | 0.6192 | 61.92% |
| CYP2C9 inhibition | - | 0.7943 | 79.43% |
| CYP2C19 inhibition | - | 0.8336 | 83.36% |
| CYP2D6 inhibition | - | 0.8300 | 83.00% |
| CYP1A2 inhibition | - | 0.7109 | 71.09% |
| CYP2C8 inhibition | - | 0.8744 | 87.44% |
| CYP inhibitory promiscuity | + | 0.5152 | 51.52% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6121 | 61.21% |
| Eye corrosion | - | 0.8643 | 86.43% |
| Eye irritation | + | 0.7553 | 75.53% |
| Skin irritation | - | 0.7409 | 74.09% |
| Skin corrosion | - | 0.9754 | 97.54% |
| Ames mutagenesis | - | 0.8177 | 81.77% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4211 | 42.11% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5206 | 52.06% |
| skin sensitisation | + | 0.7253 | 72.53% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.5550 | 55.50% |
| Acute Oral Toxicity (c) | III | 0.7054 | 70.54% |
| Estrogen receptor binding | + | 0.5691 | 56.91% |
| Androgen receptor binding | - | 0.6218 | 62.18% |
| Thyroid receptor binding | - | 0.5298 | 52.98% |
| Glucocorticoid receptor binding | - | 0.6290 | 62.90% |
| Aromatase binding | - | 0.5417 | 54.17% |
| PPAR gamma | + | 0.7075 | 70.75% |
| Honey bee toxicity | - | 0.9915 | 99.15% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6721 | 67.21% |
| Fish aquatic toxicity | + | 0.9931 | 99.31% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 97.45% | 89.76% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.22% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.53% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.24% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.54% | 92.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.19% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.16% | 97.79% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 90.02% | 87.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.92% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.68% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.60% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.64% | 97.25% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.80% | 91.81% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.71% | 92.68% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.70% | 97.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.58% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.15% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.24% | 93.99% |
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 | 15381134 |
| LOTUS | LTS0271878 |
| wikiData | Q77380803 |