[2,5-Dihydroxy-3,6-bis(4-hydroxyphenyl)-4-(3-phenylpropanoyloxy)phenyl] 3-acetyloxybutanoate
| Internal ID | 7594488b-95f7-42bb-91e6-8671766acfd7 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | [2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-4-(3-phenylpropanoyloxy)phenyl] 3-acetyloxybutanoate |
| SMILES (Canonical) | CC(CC(=O)OC1=C(C(=C(C(=C1O)C2=CC=C(C=C2)O)OC(=O)CCC3=CC=CC=C3)O)C4=CC=C(C=C4)O)OC(=O)C |
| SMILES (Isomeric) | CC(CC(=O)OC1=C(C(=C(C(=C1O)C2=CC=C(C=C2)O)OC(=O)CCC3=CC=CC=C3)O)C4=CC=C(C=C4)O)OC(=O)C |
| InChI | InChI=1S/C33H30O10/c1-19(41-20(2)34)18-27(38)43-33-29(23-11-15-25(36)16-12-23)30(39)32(28(31(33)40)22-9-13-24(35)14-10-22)42-26(37)17-8-21-6-4-3-5-7-21/h3-7,9-16,19,35-36,39-40H,8,17-18H2,1-2H3 |
| InChI Key | ZETBADSRSFPSFF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H30O10 |
| Molecular Weight | 586.60 g/mol |
| Exact Mass | 586.18389715 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.63 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [2,5-Dihydroxy-3,6-bis(4-hydroxyphenyl)-4-(3-phenylpropanoyloxy)phenyl] 3-acetyloxybutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/25-dihydroxy-36-bis4-hydroxyphenyl-4-3-phenylpropanoyloxyphenyl-3-acetyloxybutanoate.jpg "2D Structure of [2,5-Dihydroxy-3,6-bis(4-hydroxyphenyl)-4-(3-phenylpropanoyloxy)phenyl] 3-acetyloxybutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9536 | 95.36% |
| Caco-2 | - | 0.8281 | 82.81% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.9201 | 92.01% |
| OATP2B1 inhibitior | - | 0.7114 | 71.14% |
| OATP1B1 inhibitior | + | 0.8328 | 83.28% |
| OATP1B3 inhibitior | + | 0.8155 | 81.55% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9634 | 96.34% |
| P-glycoprotein inhibitior | + | 0.8614 | 86.14% |
| P-glycoprotein substrate | - | 0.6455 | 64.55% |
| CYP3A4 substrate | + | 0.6062 | 60.62% |
| CYP2C9 substrate | - | 0.6092 | 60.92% |
| CYP2D6 substrate | - | 0.8168 | 81.68% |
| CYP3A4 inhibition | - | 0.9146 | 91.46% |
| CYP2C9 inhibition | + | 0.6479 | 64.79% |
| CYP2C19 inhibition | - | 0.7017 | 70.17% |
| CYP2D6 inhibition | - | 0.8768 | 87.68% |
| CYP1A2 inhibition | + | 0.5944 | 59.44% |
| CYP2C8 inhibition | + | 0.8372 | 83.72% |
| CYP inhibitory promiscuity | - | 0.7674 | 76.74% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7377 | 73.77% |
| Carcinogenicity (trinary) | Non-required | 0.6549 | 65.49% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.8721 | 87.21% |
| Skin irritation | - | 0.8483 | 84.83% |
| Skin corrosion | - | 0.9345 | 93.45% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3659 | 36.59% |
| Micronuclear | - | 0.6241 | 62.41% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.9095 | 90.95% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5410 | 54.10% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5544 | 55.44% |
| Acute Oral Toxicity (c) | III | 0.7519 | 75.19% |
| Estrogen receptor binding | + | 0.8742 | 87.42% |
| Androgen receptor binding | + | 0.8699 | 86.99% |
| Thyroid receptor binding | + | 0.5844 | 58.44% |
| Glucocorticoid receptor binding | + | 0.7895 | 78.95% |
| Aromatase binding | - | 0.5294 | 52.94% |
| PPAR gamma | + | 0.6599 | 65.99% |
| Honey bee toxicity | - | 0.7527 | 75.27% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5145 | 51.45% |
| Fish aquatic toxicity | + | 0.9916 | 99.16% |
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 | 99.35% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.71% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.57% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.11% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.04% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.85% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.70% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.63% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.64% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.39% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.98% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.28% | 94.73% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.98% | 95.17% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.73% | 91.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.16% | 97.21% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.03% | 92.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.53% | 95.56% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.42% | 95.64% |
| CHEMBL240 | Q12809 | HERG | 82.97% | 89.76% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.83% | 97.53% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.63% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 56679218 |
| LOTUS | LTS0175743 |
| wikiData | Q105373678 |