[2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-4-(2-phenylacetyl)oxyphenyl] (3S)-3-methylhexanoate
| Internal ID | 979a1d4d-3494-4ee9-9607-f940388fa6b2 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | [2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-4-(2-phenylacetyl)oxyphenyl] (3S)-3-methylhexanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H32O8/c1-3-7-20(2)18-26(36)40-32-28(22-10-14-24(34)15-11-22)31(39)33(41-27(37)19-21-8-5-4-6-9-21)29(30(32)38)23-12-16-25(35)17-13-23/h4-6,8-17,20,34-35,38-39H,3,7,18-19H2,1-2H3/t20-/m0/s1 |
| InChI Key | OHVYAWUXQNFCQU-FQEVSTJZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H32O8 |
| Molecular Weight | 556.60 g/mol |
| Exact Mass | 556.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 6.72 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-4-(2-phenylacetyl)oxyphenyl] (3S)-3-methylhexanoate](https://plantaedb.com/storage/docs/compounds/2023/11/25-dihydroxy-36-bis4-hydroxyphenyl-4-2-phenylacetyloxyphenyl-3s-3-methylhexanoate.jpg "2D Structure of [2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-4-(2-phenylacetyl)oxyphenyl] (3S)-3-methylhexanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9845 | 98.45% |
| Caco-2 | - | 0.8379 | 83.79% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8861 | 88.61% |
| OATP2B1 inhibitior | + | 0.5744 | 57.44% |
| OATP1B1 inhibitior | + | 0.8346 | 83.46% |
| OATP1B3 inhibitior | + | 0.8222 | 82.22% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9243 | 92.43% |
| P-glycoprotein inhibitior | + | 0.8460 | 84.60% |
| P-glycoprotein substrate | - | 0.6905 | 69.05% |
| CYP3A4 substrate | + | 0.5634 | 56.34% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8232 | 82.32% |
| CYP3A4 inhibition | - | 0.8435 | 84.35% |
| CYP2C9 inhibition | + | 0.5242 | 52.42% |
| CYP2C19 inhibition | - | 0.6414 | 64.14% |
| CYP2D6 inhibition | - | 0.8231 | 82.31% |
| CYP1A2 inhibition | - | 0.5062 | 50.62% |
| CYP2C8 inhibition | + | 0.7314 | 73.14% |
| CYP inhibitory promiscuity | - | 0.7019 | 70.19% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7723 | 77.23% |
| Carcinogenicity (trinary) | Non-required | 0.6605 | 66.05% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.8465 | 84.65% |
| Skin irritation | - | 0.8148 | 81.48% |
| Skin corrosion | - | 0.9209 | 92.09% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7459 | 74.59% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8833 | 88.33% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5257 | 52.57% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.4543 | 45.43% |
| Acute Oral Toxicity (c) | III | 0.6566 | 65.66% |
| Estrogen receptor binding | + | 0.8582 | 85.82% |
| Androgen receptor binding | + | 0.8365 | 83.65% |
| Thyroid receptor binding | + | 0.6020 | 60.20% |
| Glucocorticoid receptor binding | + | 0.7643 | 76.43% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6529 | 65.29% |
| Honey bee toxicity | - | 0.8852 | 88.52% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5345 | 53.45% |
| 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 | 99.29% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.32% | 96.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 94.25% | 91.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.47% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.90% | 99.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.28% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.68% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.95% | 99.15% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.62% | 94.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.99% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.66% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.63% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.52% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.75% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.31% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.07% | 94.08% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.38% | 95.64% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.01% | 90.17% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.68% | 97.53% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.05% | 90.71% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.03% | 92.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163105361 |
| LOTUS | LTS0244768 |
| wikiData | Q105192331 |