4-Methyl-5-(13-methyltetradecyl)benzene-1,3-diol
| Internal ID | a803cde4-826d-4afa-96f7-14a11f6e7f2e |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Resorcinols |
| IUPAC Name | 4-methyl-5-(13-methyltetradecyl)benzene-1,3-diol |
| SMILES (Canonical) | CC1=C(C=C(C=C1O)O)CCCCCCCCCCCCC(C)C |
| SMILES (Isomeric) | CC1=C(C=C(C=C1O)O)CCCCCCCCCCCCC(C)C |
| InChI | InChI=1S/C22H38O2/c1-18(2)14-12-10-8-6-4-5-7-9-11-13-15-20-16-21(23)17-22(24)19(20)3/h16-18,23-24H,4-15H2,1-3H3 |
| InChI Key | HPDJNGDPKFKPRN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H38O2 |
| Molecular Weight | 334.50 g/mol |
| Exact Mass | 334.287180451 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 9.10 |
| Atomic LogP (AlogP) | 6.90 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9871 | 98.71% |
| Caco-2 | + | 0.7371 | 73.71% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8207 | 82.07% |
| OATP2B1 inhibitior | - | 0.8524 | 85.24% |
| OATP1B1 inhibitior | + | 0.9482 | 94.82% |
| OATP1B3 inhibitior | + | 0.9326 | 93.26% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7935 | 79.35% |
| P-glycoprotein inhibitior | - | 0.6643 | 66.43% |
| P-glycoprotein substrate | - | 0.7984 | 79.84% |
| CYP3A4 substrate | - | 0.5565 | 55.65% |
| CYP2C9 substrate | + | 0.5832 | 58.32% |
| CYP2D6 substrate | + | 0.4091 | 40.91% |
| CYP3A4 inhibition | + | 0.5289 | 52.89% |
| CYP2C9 inhibition | - | 0.5234 | 52.34% |
| CYP2C19 inhibition | - | 0.5682 | 56.82% |
| CYP2D6 inhibition | - | 0.7716 | 77.16% |
| CYP1A2 inhibition | + | 0.7505 | 75.05% |
| CYP2C8 inhibition | - | 0.8038 | 80.38% |
| CYP inhibitory promiscuity | + | 0.5600 | 56.00% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7011 | 70.11% |
| Carcinogenicity (trinary) | Non-required | 0.7712 | 77.12% |
| Eye corrosion | - | 0.7037 | 70.37% |
| Eye irritation | - | 0.6522 | 65.22% |
| Skin irritation | - | 0.5337 | 53.37% |
| Skin corrosion | + | 0.5377 | 53.77% |
| Ames mutagenesis | - | 0.7937 | 79.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8700 | 87.00% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | + | 0.7721 | 77.21% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7622 | 76.22% |
| Acute Oral Toxicity (c) | III | 0.6832 | 68.32% |
| Estrogen receptor binding | + | 0.6235 | 62.35% |
| Androgen receptor binding | + | 0.6160 | 61.60% |
| Thyroid receptor binding | + | 0.7745 | 77.45% |
| Glucocorticoid receptor binding | - | 0.5926 | 59.26% |
| Aromatase binding | - | 0.6426 | 64.26% |
| PPAR gamma | + | 0.9055 | 90.55% |
| Honey bee toxicity | - | 0.9653 | 96.53% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6062 | 60.62% |
| Fish aquatic toxicity | + | 0.9905 | 99.05% |
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 | 96.47% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.43% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.63% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.44% | 94.73% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 91.04% | 96.12% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 91.00% | 97.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.72% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.21% | 93.31% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.23% | 93.99% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.91% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.54% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.70% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.23% | 83.57% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.65% | 97.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.25% | 90.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.06% | 94.80% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162821139 |
| LOTUS | LTS0176630 |
| wikiData | Q105031653 |