[2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-4-[(3S)-3-methylhexanoyl]oxyphenyl] 4-hydroxybenzoate
| Internal ID | 64a2265d-502a-465d-b173-e36f62c050df |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | [2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-4-[(3S)-3-methylhexanoyl]oxyphenyl] 4-hydroxybenzoate |
| SMILES (Canonical) | CCCC(C)CC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)OC(=O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)O |
| SMILES (Isomeric) | CCC[C@H](C)CC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)OC(=O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)O |
| InChI | InChI=1S/C32H30O9/c1-3-4-18(2)17-25(36)40-30-26(19-5-11-22(33)12-6-19)29(38)31(41-32(39)21-9-15-24(35)16-10-21)27(28(30)37)20-7-13-23(34)14-8-20/h5-16,18,33-35,37-38H,3-4,17H2,1-2H3/t18-/m0/s1 |
| InChI Key | IXQWHXUUNISSBZ-SFHVURJKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H30O9 |
| Molecular Weight | 558.60 g/mol |
| Exact Mass | 558.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 6.50 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-4-[(3S)-3-methylhexanoyl]oxyphenyl] 4-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/25-dihydroxy-36-bis4-hydroxyphenyl-4-3s-3-methylhexanoyloxyphenyl-4-hydroxybenzoate.jpg "2D Structure of [2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-4-[(3S)-3-methylhexanoyl]oxyphenyl] 4-hydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9845 | 98.45% |
| Caco-2 | - | 0.8491 | 84.91% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8861 | 88.61% |
| OATP2B1 inhibitior | - | 0.5715 | 57.15% |
| OATP1B1 inhibitior | + | 0.8210 | 82.10% |
| OATP1B3 inhibitior | + | 0.8222 | 82.22% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9421 | 94.21% |
| P-glycoprotein inhibitior | + | 0.8602 | 86.02% |
| P-glycoprotein substrate | - | 0.6933 | 69.33% |
| CYP3A4 substrate | + | 0.5219 | 52.19% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.8492 | 84.92% |
| 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 | + | 0.8146 | 81.46% |
| CYP inhibitory promiscuity | - | 0.7019 | 70.19% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7723 | 77.23% |
| Carcinogenicity (trinary) | Non-required | 0.6605 | 66.05% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.8152 | 81.52% |
| Skin irritation | - | 0.8148 | 81.48% |
| Skin corrosion | - | 0.9209 | 92.09% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7623 | 76.23% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8833 | 88.33% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5257 | 52.57% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5086 | 50.86% |
| Acute Oral Toxicity (c) | III | 0.6566 | 65.66% |
| Estrogen receptor binding | + | 0.8311 | 83.11% |
| Androgen receptor binding | + | 0.8208 | 82.08% |
| Thyroid receptor binding | + | 0.5785 | 57.85% |
| Glucocorticoid receptor binding | + | 0.6609 | 66.09% |
| Aromatase binding | - | 0.5812 | 58.12% |
| PPAR gamma | + | 0.6468 | 64.68% |
| Honey bee toxicity | - | 0.9207 | 92.07% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| 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 | 97.53% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.42% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.61% | 99.17% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 89.72% | 98.35% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.27% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.28% | 90.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.68% | 100.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.49% | 95.64% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.85% | 93.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.72% | 93.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.30% | 97.21% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.85% | 91.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.71% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163104495 |
| LOTUS | LTS0144784 |
| wikiData | Q105122421 |