(3-Heptyl-5-hydroxyphenyl) 2-heptyl-4-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
| Internal ID | 5559def3-4d74-4e9f-ac49-2bd20ac86244 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (3-heptyl-5-hydroxyphenyl) 2-heptyl-4-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H48O10/c1-3-5-7-9-11-13-21-15-23(35)18-25(16-21)41-32(40)28-22(14-12-10-8-6-4-2)17-24(36)19-26(28)42-33-31(39)30(38)29(37)27(20-34)43-33/h15-19,27,29-31,33-39H,3-14,20H2,1-2H3 |
| InChI Key | BOTABODRPOJDQC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H48O10 |
| Molecular Weight | 604.70 g/mol |
| Exact Mass | 604.32474772 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 4.52 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of (3-Heptyl-5-hydroxyphenyl) 2-heptyl-4-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/b7d28890-8623-11ee-a504-2de50d9fce7d.jpg "2D Structure of (3-Heptyl-5-hydroxyphenyl) 2-heptyl-4-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6322 | 63.22% |
| Caco-2 | - | 0.8725 | 87.25% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8712 | 87.12% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.8474 | 84.74% |
| OATP1B3 inhibitior | + | 0.8752 | 87.52% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.4811 | 48.11% |
| P-glycoprotein inhibitior | + | 0.6883 | 68.83% |
| P-glycoprotein substrate | - | 0.5734 | 57.34% |
| CYP3A4 substrate | + | 0.6585 | 65.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8654 | 86.54% |
| CYP3A4 inhibition | + | 0.5052 | 50.52% |
| CYP2C9 inhibition | - | 0.7247 | 72.47% |
| CYP2C19 inhibition | - | 0.5965 | 59.65% |
| CYP2D6 inhibition | - | 0.8808 | 88.08% |
| CYP1A2 inhibition | - | 0.5598 | 55.98% |
| CYP2C8 inhibition | + | 0.7241 | 72.41% |
| CYP inhibitory promiscuity | - | 0.7417 | 74.17% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7767 | 77.67% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.8895 | 88.95% |
| Skin irritation | - | 0.7974 | 79.74% |
| Skin corrosion | - | 0.9552 | 95.52% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7830 | 78.30% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.8073 | 80.73% |
| skin sensitisation | - | 0.8211 | 82.11% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5831 | 58.31% |
| Acute Oral Toxicity (c) | III | 0.6501 | 65.01% |
| Estrogen receptor binding | + | 0.6514 | 65.14% |
| Androgen receptor binding | + | 0.6213 | 62.13% |
| Thyroid receptor binding | - | 0.6571 | 65.71% |
| Glucocorticoid receptor binding | - | 0.5554 | 55.54% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5211 | 52.11% |
| Honey bee toxicity | - | 0.7567 | 75.67% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6606 | 66.06% |
| Fish aquatic toxicity | + | 0.9909 | 99.09% |
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 | 98.39% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.47% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.41% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.10% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.35% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.72% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.20% | 97.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.42% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.60% | 95.89% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.57% | 95.17% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 89.34% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.86% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.70% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.16% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.82% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.30% | 90.71% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.46% | 92.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.75% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.43% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.17% | 85.31% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.02% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 74342505 |
| LOTUS | LTS0067612 |
| wikiData | Q103816901 |