3,4,5-Trihydroxy-6-[5-hydroxy-2-(3-hydroxy-5-pentylphenoxy)carbonyl-3-propylphenoxy]oxane-2-carboxylic acid
| Internal ID | 7c1af0be-de1a-4f9f-a924-e6d211329e9f |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-5-pentylphenoxy)carbonyl-3-propylphenoxy]oxane-2-carboxylic acid |
| SMILES (Canonical) | CCCCCC1=CC(=CC(=C1)OC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)C(=O)O)O)O)O)O)CCC)O |
| SMILES (Isomeric) | CCCCCC1=CC(=CC(=C1)OC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)C(=O)O)O)O)O)O)CCC)O |
| InChI | InChI=1S/C27H34O11/c1-3-5-6-8-14-9-16(28)12-18(10-14)36-26(35)20-15(7-4-2)11-17(29)13-19(20)37-27-23(32)21(30)22(31)24(38-27)25(33)34/h9-13,21-24,27-32H,3-8H2,1-2H3,(H,33,34) |
| InChI Key | JNOJSCYIQCAMEB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O11 |
| Molecular Weight | 534.60 g/mol |
| Exact Mass | 534.21011190 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 2.27 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 3,4,5-Trihydroxy-6-[5-hydroxy-2-(3-hydroxy-5-pentylphenoxy)carbonyl-3-propylphenoxy]oxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f4a5f190-880e-11ee-8bf8-dbdee636077d.jpg "2D Structure of 3,4,5-Trihydroxy-6-[5-hydroxy-2-(3-hydroxy-5-pentylphenoxy)carbonyl-3-propylphenoxy]oxane-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.8814 | 88.14% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8109 | 81.09% |
| OATP2B1 inhibitior | - | 0.8501 | 85.01% |
| OATP1B1 inhibitior | + | 0.8529 | 85.29% |
| OATP1B3 inhibitior | + | 0.8506 | 85.06% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6407 | 64.07% |
| P-glycoprotein inhibitior | + | 0.5882 | 58.82% |
| P-glycoprotein substrate | - | 0.6071 | 60.71% |
| CYP3A4 substrate | + | 0.6448 | 64.48% |
| CYP2C9 substrate | - | 0.7993 | 79.93% |
| CYP2D6 substrate | - | 0.8849 | 88.49% |
| CYP3A4 inhibition | - | 0.5889 | 58.89% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8218 | 82.18% |
| CYP1A2 inhibition | - | 0.5884 | 58.84% |
| CYP2C8 inhibition | + | 0.8445 | 84.45% |
| CYP inhibitory promiscuity | - | 0.6507 | 65.07% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7598 | 75.98% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9030 | 90.30% |
| Skin irritation | - | 0.7404 | 74.04% |
| Skin corrosion | - | 0.8817 | 88.17% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7053 | 70.53% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.7032 | 70.32% |
| skin sensitisation | - | 0.8181 | 81.81% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5641 | 56.41% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5089 | 50.89% |
| Acute Oral Toxicity (c) | III | 0.5858 | 58.58% |
| Estrogen receptor binding | + | 0.7323 | 73.23% |
| Androgen receptor binding | + | 0.6174 | 61.74% |
| Thyroid receptor binding | - | 0.5684 | 56.84% |
| Glucocorticoid receptor binding | + | 0.6357 | 63.57% |
| Aromatase binding | - | 0.5077 | 50.77% |
| PPAR gamma | + | 0.5446 | 54.46% |
| Honey bee toxicity | - | 0.7862 | 78.62% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5709 | 57.09% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 | 98.36% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.53% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.98% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.06% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.84% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.82% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.08% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.54% | 92.08% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 92.47% | 96.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.67% | 95.89% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.72% | 85.31% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.04% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.87% | 89.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.46% | 91.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.13% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.04% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.39% | 95.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.30% | 97.29% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.20% | 95.17% |
| CHEMBL3194 | P02766 | Transthyretin | 83.18% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.36% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.30% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.26% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.25% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11376062 |
| LOTUS | LTS0131241 |
| wikiData | Q104169703 |