(3,4,5,11,14,20,21,22-Octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
| Internal ID | d02319b7-5394-4b3a-881f-234f004f9766 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | C1=CC(=C(C=C1C=CC(=O)OCC2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C=CC(=O)OCC2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C29H24O17/c30-12-3-1-9(5-13(12)31)2-4-17(34)43-8-16-22(37)25-26(29(42)44-16)46-28(41)11-7-15(33)21(36)24(39)19(11)18-10(27(40)45-25)6-14(32)20(35)23(18)38/h1-7,16,22,25-26,29-33,35-39,42H,8H2 |
| InChI Key | NIGWBANYTBFQGE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H24O17 |
| Molecular Weight | 644.50 g/mol |
| Exact Mass | 644.10134929 g/mol |
| Topological Polar Surface Area (TPSA) | 290.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.40 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3,4,5,11,14,20,21,22-Octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/3af7b4c0-8625-11ee-8a2d-87099e46f911.jpg "2D Structure of (3,4,5,11,14,20,21,22-Octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5539 | 55.39% |
| Caco-2 | - | 0.9040 | 90.40% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5170 | 51.70% |
| OATP2B1 inhibitior | - | 0.5653 | 56.53% |
| OATP1B1 inhibitior | + | 0.7979 | 79.79% |
| OATP1B3 inhibitior | + | 0.9630 | 96.30% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.4572 | 45.72% |
| P-glycoprotein inhibitior | + | 0.6480 | 64.80% |
| P-glycoprotein substrate | - | 0.8531 | 85.31% |
| CYP3A4 substrate | + | 0.6090 | 60.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8615 | 86.15% |
| CYP3A4 inhibition | - | 0.8641 | 86.41% |
| CYP2C9 inhibition | - | 0.8543 | 85.43% |
| CYP2C19 inhibition | - | 0.8276 | 82.76% |
| CYP2D6 inhibition | - | 0.9182 | 91.82% |
| CYP1A2 inhibition | - | 0.9250 | 92.50% |
| CYP2C8 inhibition | + | 0.6450 | 64.50% |
| CYP inhibitory promiscuity | - | 0.8420 | 84.20% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6716 | 67.16% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.8759 | 87.59% |
| Skin irritation | - | 0.8014 | 80.14% |
| Skin corrosion | - | 0.9568 | 95.68% |
| Ames mutagenesis | - | 0.5523 | 55.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4312 | 43.12% |
| Micronuclear | + | 0.6792 | 67.92% |
| Hepatotoxicity | - | 0.6842 | 68.42% |
| skin sensitisation | - | 0.8339 | 83.39% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8889 | 88.89% |
| Acute Oral Toxicity (c) | III | 0.4534 | 45.34% |
| Estrogen receptor binding | + | 0.7266 | 72.66% |
| Androgen receptor binding | + | 0.7914 | 79.14% |
| Thyroid receptor binding | - | 0.5068 | 50.68% |
| Glucocorticoid receptor binding | + | 0.5811 | 58.11% |
| Aromatase binding | - | 0.5242 | 52.42% |
| PPAR gamma | + | 0.6583 | 65.83% |
| Honey bee toxicity | - | 0.8244 | 82.44% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9590 | 95.90% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.81% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.61% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.34% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.76% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 93.82% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.72% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.19% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.28% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.00% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.10% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.57% | 98.95% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.83% | 80.78% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 84.42% | 95.64% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.12% | 83.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.64% | 91.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.74% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.74% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.75% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162899709 |
| LOTUS | LTS0153291 |
| wikiData | Q105179806 |