11-(3,5-Dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-(8-hydroxyundecyl)benzoate
| Internal ID | 7e61439a-2d60-4956-acf6-fe480006cc9b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | 11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-(8-hydroxyundecyl)benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H54O7/c1-3-15-28(36)19-13-9-6-8-12-18-27-23-31(39)25-33(40)34(27)35(41)42-32(16-4-2)20-14-10-5-7-11-17-26-21-29(37)24-30(38)22-26/h21-25,28,32,36-40H,3-20H2,1-2H3 |
| InChI Key | IKNYNBVDLOWJFN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H54O7 |
| Molecular Weight | 586.80 g/mol |
| Exact Mass | 586.38695406 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 10.80 |
| Atomic LogP (AlogP) | 8.46 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 22 |
| SCHEMBL14259471 |
| ZIA18605 |
| 11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-(8-hydroxyundecyl)benzoate |
| J-014704 |
| [8-(3,5-dihydroxyphenyl)-1-propyl-octyl] 2,4-dihydroxy-6-(8-hydroxyundecyl)benzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9655 | 96.55% |
| Caco-2 | - | 0.8001 | 80.01% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.9073 | 90.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8730 | 87.30% |
| OATP1B3 inhibitior | + | 0.8884 | 88.84% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6401 | 64.01% |
| P-glycoprotein inhibitior | + | 0.7047 | 70.47% |
| P-glycoprotein substrate | - | 0.5278 | 52.78% |
| CYP3A4 substrate | + | 0.6308 | 63.08% |
| CYP2C9 substrate | - | 0.6227 | 62.27% |
| CYP2D6 substrate | - | 0.8299 | 82.99% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.5805 | 58.05% |
| CYP2C19 inhibition | - | 0.6332 | 63.32% |
| CYP2D6 inhibition | - | 0.8310 | 83.10% |
| CYP1A2 inhibition | - | 0.5448 | 54.48% |
| CYP2C8 inhibition | + | 0.6483 | 64.83% |
| CYP inhibitory promiscuity | - | 0.6441 | 64.41% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8211 | 82.11% |
| Carcinogenicity (trinary) | Non-required | 0.7335 | 73.35% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.8480 | 84.80% |
| Skin irritation | - | 0.7662 | 76.62% |
| Skin corrosion | - | 0.8975 | 89.75% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8146 | 81.46% |
| Micronuclear | - | 0.7541 | 75.41% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7963 | 79.63% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4704 | 47.04% |
| Acute Oral Toxicity (c) | III | 0.5403 | 54.03% |
| Estrogen receptor binding | + | 0.7035 | 70.35% |
| Androgen receptor binding | + | 0.7417 | 74.17% |
| Thyroid receptor binding | - | 0.5524 | 55.24% |
| Glucocorticoid receptor binding | + | 0.5712 | 57.12% |
| Aromatase binding | - | 0.5170 | 51.70% |
| PPAR gamma | - | 0.4863 | 48.63% |
| Honey bee toxicity | - | 0.8306 | 83.06% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5471 | 54.71% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.91% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.75% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.77% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.24% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.13% | 97.29% |
| CHEMBL236 | P41143 | Delta opioid receptor | 92.94% | 99.35% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.04% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.21% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.03% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.93% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.89% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.68% | 95.89% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 84.61% | 96.12% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.45% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.07% | 92.08% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.79% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.75% | 97.21% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.60% | 94.80% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.82% | 100.00% |
| CHEMBL3194 | P02766 | Transthyretin | 81.10% | 90.71% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.73% | 97.93% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.63% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 486006 |
| LOTUS | LTS0045387 |
| wikiData | Q75065252 |