2-Methyl-6-(4-methylphenyl)heptane-2,3,4-triol
| Internal ID | 8e8d8cc6-3f27-4811-a750-4ec6fa401b7b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-methyl-6-(4-methylphenyl)heptane-2,3,4-triol |
| SMILES (Canonical) | CC1=CC=C(C=C1)C(C)CC(C(C(C)(C)O)O)O |
| SMILES (Isomeric) | CC1=CC=C(C=C1)C(C)CC(C(C(C)(C)O)O)O |
| InChI | InChI=1S/C15H24O3/c1-10-5-7-12(8-6-10)11(2)9-13(16)14(17)15(3,4)18/h5-8,11,13-14,16-18H,9H2,1-4H3 |
| InChI Key | CZIDXXBIQWCKQN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.98 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9103 | 91.03% |
| Caco-2 | + | 0.5744 | 57.44% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6402 | 64.02% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.9109 | 91.09% |
| OATP1B3 inhibitior | + | 0.9570 | 95.70% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7566 | 75.66% |
| P-glycoprotein inhibitior | - | 0.9615 | 96.15% |
| P-glycoprotein substrate | - | 0.8548 | 85.48% |
| CYP3A4 substrate | - | 0.6899 | 68.99% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.6769 | 67.69% |
| CYP3A4 inhibition | - | 0.7330 | 73.30% |
| CYP2C9 inhibition | - | 0.6450 | 64.50% |
| CYP2C19 inhibition | - | 0.7576 | 75.76% |
| CYP2D6 inhibition | - | 0.8977 | 89.77% |
| CYP1A2 inhibition | - | 0.8321 | 83.21% |
| CYP2C8 inhibition | - | 0.9765 | 97.65% |
| CYP inhibitory promiscuity | - | 0.8585 | 85.85% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7719 | 77.19% |
| Carcinogenicity (trinary) | Non-required | 0.5885 | 58.85% |
| Eye corrosion | - | 0.9773 | 97.73% |
| Eye irritation | - | 0.9349 | 93.49% |
| Skin irritation | - | 0.6049 | 60.49% |
| Skin corrosion | - | 0.8768 | 87.68% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3701 | 37.01% |
| Micronuclear | - | 0.7609 | 76.09% |
| Hepatotoxicity | + | 0.6213 | 62.13% |
| skin sensitisation | + | 0.6295 | 62.95% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7088 | 70.88% |
| Acute Oral Toxicity (c) | III | 0.7645 | 76.45% |
| Estrogen receptor binding | - | 0.6646 | 66.46% |
| Androgen receptor binding | - | 0.7247 | 72.47% |
| Thyroid receptor binding | + | 0.5982 | 59.82% |
| Glucocorticoid receptor binding | - | 0.5951 | 59.51% |
| Aromatase binding | - | 0.6578 | 65.78% |
| PPAR gamma | - | 0.5615 | 56.15% |
| Honey bee toxicity | - | 0.9414 | 94.14% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.6525 | 65.25% |
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 | 97.51% | 98.95% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 92.63% | 90.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.61% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.29% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.80% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.28% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.20% | 97.25% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 85.12% | 92.51% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.17% | 93.31% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.93% | 100.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.36% | 93.65% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.69% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.12% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814799 |
| LOTUS | LTS0092760 |
| wikiData | Q105192303 |