3-[6-[[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11-(2,3,4,5-tetrahydroxybenzoyl)oxy-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid
| Internal ID | 51c35e53-3e4b-45cf-bf0e-3a7e0a663dcb |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 3-[6-[[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11-(2,3,4,5-tetrahydroxybenzoyl)oxy-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid |
| SMILES (Canonical) | C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4OC5=CC(=CC(=C5O)O)C(=O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4OC5=CC(=CC(=C5O)O)C(=O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O |
| InChI | InChI=1S/C48H34O32/c49-16-2-11(3-17(50)28(16)57)43(69)80-48-41(79-47(73)15-8-22(55)33(62)37(66)38(15)75-23-4-10(42(67)68)1-18(51)29(23)58)40(78-46(72)14-7-21(54)32(61)36(65)27(14)56)39-24(76-48)9-74-44(70)12-5-19(52)30(59)34(63)25(12)26-13(45(71)77-39)6-20(53)31(60)35(26)64/h1-8,24,39-41,48-66H,9H2,(H,67,68)/t24-,39-,40+,41-,48+/m1/s1 |
| InChI Key | IJRQQBXXONRXEA-AAUHFVRHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C48H34O32 |
| Molecular Weight | 1122.80 g/mol |
| Exact Mass | 1122.1033189 g/mol |
| Topological Polar Surface Area (TPSA) | 551.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.27 |
| H-Bond Acceptor | 31 |
| H-Bond Donor | 19 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 3-[6-[[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11-(2,3,4,5-tetrahydroxybenzoyl)oxy-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a7c03480-860e-11ee-acb1-af25bb74d4f5.jpg "2D Structure of 3-[6-[[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11-(2,3,4,5-tetrahydroxybenzoyl)oxy-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6260 | 62.60% |
| Caco-2 | - | 0.8744 | 87.44% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6215 | 62.15% |
| OATP2B1 inhibitior | - | 0.7087 | 70.87% |
| OATP1B1 inhibitior | + | 0.7506 | 75.06% |
| OATP1B3 inhibitior | + | 0.9124 | 91.24% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8487 | 84.87% |
| P-glycoprotein inhibitior | + | 0.7423 | 74.23% |
| P-glycoprotein substrate | - | 0.5070 | 50.70% |
| CYP3A4 substrate | + | 0.6480 | 64.80% |
| CYP2C9 substrate | - | 0.6091 | 60.91% |
| CYP2D6 substrate | - | 0.8776 | 87.76% |
| CYP3A4 inhibition | - | 0.8556 | 85.56% |
| CYP2C9 inhibition | - | 0.8626 | 86.26% |
| CYP2C19 inhibition | - | 0.8499 | 84.99% |
| CYP2D6 inhibition | - | 0.9371 | 93.71% |
| CYP1A2 inhibition | - | 0.8350 | 83.50% |
| CYP2C8 inhibition | + | 0.8075 | 80.75% |
| CYP inhibitory promiscuity | - | 0.9047 | 90.47% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6996 | 69.96% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.8848 | 88.48% |
| Skin irritation | - | 0.7725 | 77.25% |
| Skin corrosion | - | 0.9531 | 95.31% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6952 | 69.52% |
| Micronuclear | + | 0.7933 | 79.33% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8273 | 82.73% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7246 | 72.46% |
| Acute Oral Toxicity (c) | III | 0.5277 | 52.77% |
| Estrogen receptor binding | + | 0.7594 | 75.94% |
| Androgen receptor binding | + | 0.7404 | 74.04% |
| Thyroid receptor binding | + | 0.5562 | 55.62% |
| Glucocorticoid receptor binding | + | 0.5443 | 54.43% |
| Aromatase binding | + | 0.5395 | 53.95% |
| PPAR gamma | + | 0.7112 | 71.12% |
| Honey bee toxicity | - | 0.7922 | 79.22% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.8919 | 89.19% |
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 | 97.71% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.65% | 91.49% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 96.76% | 83.00% |
| CHEMBL3194 | P02766 | Transthyretin | 95.84% | 90.71% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.23% | 95.17% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 93.83% | 94.42% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.26% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.31% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.66% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.67% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.62% | 99.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.98% | 97.21% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 89.68% | 83.57% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.31% | 95.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.97% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.78% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.41% | 98.95% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.48% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.37% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.95% | 90.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.12% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.72% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.46% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.66% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.72% | 94.73% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.67% | 93.40% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.23% | 97.53% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 80.43% | 100.00% |
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 | 46886883 |
| LOTUS | LTS0113749 |
| wikiData | Q105114088 |