6-(2-Hydroxy-4-methylphenyl)-2-methylheptane-2,3-diol
| Internal ID | 335750a1-04a5-402f-b6b3-bbac3fcd07a6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 6-(2-hydroxy-4-methylphenyl)-2-methylheptane-2,3-diol |
| SMILES (Canonical) | CC1=CC(=C(C=C1)C(C)CCC(C(C)(C)O)O)O |
| SMILES (Isomeric) | CC1=CC(=C(C=C1)C(C)CCC(C(C)(C)O)O)O |
| InChI | InChI=1S/C15H24O3/c1-10-5-7-12(13(16)9-10)11(2)6-8-14(17)15(3,4)18/h5,7,9,11,14,16-18H,6,8H2,1-4H3 |
| InChI Key | KTAWETOFXZGHAI-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 | 2.80 |
| Atomic LogP (AlogP) | 2.72 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | + | 0.6623 | 66.23% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8456 | 84.56% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.9371 | 93.71% |
| OATP1B3 inhibitior | + | 0.9571 | 95.71% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8690 | 86.90% |
| P-glycoprotein inhibitior | - | 0.9718 | 97.18% |
| P-glycoprotein substrate | - | 0.8483 | 84.83% |
| CYP3A4 substrate | - | 0.6244 | 62.44% |
| CYP2C9 substrate | + | 0.6036 | 60.36% |
| CYP2D6 substrate | - | 0.6695 | 66.95% |
| CYP3A4 inhibition | - | 0.8177 | 81.77% |
| CYP2C9 inhibition | - | 0.7773 | 77.73% |
| CYP2C19 inhibition | - | 0.8691 | 86.91% |
| CYP2D6 inhibition | - | 0.9167 | 91.67% |
| CYP1A2 inhibition | - | 0.6512 | 65.12% |
| CYP2C8 inhibition | - | 0.9231 | 92.31% |
| CYP inhibitory promiscuity | - | 0.8765 | 87.65% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.6265 | 62.65% |
| Eye corrosion | - | 0.9585 | 95.85% |
| Eye irritation | - | 0.8174 | 81.74% |
| Skin irritation | + | 0.4906 | 49.06% |
| Skin corrosion | - | 0.7378 | 73.78% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3774 | 37.74% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5074 | 50.74% |
| skin sensitisation | + | 0.6916 | 69.16% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6683 | 66.83% |
| Acute Oral Toxicity (c) | III | 0.8175 | 81.75% |
| Estrogen receptor binding | - | 0.6407 | 64.07% |
| Androgen receptor binding | - | 0.7516 | 75.16% |
| Thyroid receptor binding | + | 0.6336 | 63.36% |
| Glucocorticoid receptor binding | - | 0.5378 | 53.78% |
| Aromatase binding | - | 0.6537 | 65.37% |
| PPAR gamma | - | 0.7128 | 71.28% |
| Honey bee toxicity | - | 0.9286 | 92.86% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9294 | 92.94% |
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 | 96.58% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.91% | 94.73% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 92.69% | 97.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.49% | 91.11% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 90.12% | 93.18% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 88.63% | 90.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.61% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.42% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.18% | 93.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.89% | 97.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.22% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.82% | 85.14% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.42% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.40% | 94.62% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.37% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.37% | 99.15% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.75% | 93.65% |
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 | 78191454 |
| LOTUS | LTS0128104 |
| wikiData | Q105145692 |