(Z)-3-[(3S,4R)-3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]-4-[[(1R,19R,21S,22R,23R)-6-(6-carboxy-2,3,4-trihydroxyphenoxy)-7,8,11,12,13,22-hexahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-4-oxobut-2-enoate
| Internal ID | 695f6d0e-d72d-4101-9147-5cdc6910df2a |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (Z)-3-[(3S,4R)-3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]-4-[[(1R,19R,21S,22R,23R)-6-(6-carboxy-2,3,4-trihydroxyphenoxy)-7,8,11,12,13,22-hexahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-4-oxobut-2-enoate |
| SMILES (Canonical) | C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)OC6=C(C(=C(C=C6C(=O)O)O)O)O)OC(=O)C(=CC(=O)[O-])C7C(OC(=O)C8=CC(=C(C(=C78)O)O)O)C(=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)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)OC6=C(C(=C(C=C6C(=O)O)O)O)O)OC(=O)/C(=C\C(=O)[O-])/[C@@H]7[C@H](OC(=O)C8=CC(=C(C(=C78)O)O)O)C(=O)O |
| InChI | InChI=1S/C48H34O33/c49-15-1-9(2-16(50)27(15)56)43(70)81-48-36(65)40-38(78-47(74)13(7-22(54)55)26-25-11(4-18(52)29(58)33(25)62)45(72)79-39(26)42(68)69)21(77-48)8-75-44(71)10-3-17(51)28(57)32(61)23(10)24-12(46(73)80-40)6-20(31(60)34(24)63)76-37-14(41(66)67)5-19(53)30(59)35(37)64/h1-7,21,26,36,38-40,48-53,56-65H,8H2,(H,54,55)(H,66,67)(H,68,69)/p-1/b13-7-/t21-,26+,36-,38-,39+,40-,48+/m1/s1 |
| InChI Key | MOXIBUYRLMGMJE-QVHOUTHBSA-M |
| Popularity | 0 references in papers |
| Molecular Formula | C48H33O33- |
| Molecular Weight | 1137.80 g/mol |
| Exact Mass | 1137.0904085 g/mol |
| Topological Polar Surface Area (TPSA) | 568.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | -0.64 |
| H-Bond Acceptor | 31 |
| H-Bond Donor | 17 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (Z)-3-[(3S,4R)-3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]-4-[[(1R,19R,21S,22R,23R)-6-(6-carboxy-2,3,4-trihydroxyphenoxy)-7,8,11,12,13,22-hexahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-4-oxobut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/07/adf60e40-224c-11ee-bc82-dd1bd577ec8a.jpg "2D Structure of (Z)-3-[(3S,4R)-3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]-4-[[(1R,19R,21S,22R,23R)-6-(6-carboxy-2,3,4-trihydroxyphenoxy)-7,8,11,12,13,22-hexahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-4-oxobut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6211 | 62.11% |
| Caco-2 | - | 0.8752 | 87.52% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4873 | 48.73% |
| OATP2B1 inhibitior | - | 0.5720 | 57.20% |
| OATP1B1 inhibitior | + | 0.7787 | 77.87% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6618 | 66.18% |
| P-glycoprotein inhibitior | + | 0.7305 | 73.05% |
| P-glycoprotein substrate | + | 0.6777 | 67.77% |
| CYP3A4 substrate | + | 0.7023 | 70.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8681 | 86.81% |
| CYP3A4 inhibition | - | 0.8165 | 81.65% |
| CYP2C9 inhibition | - | 0.6366 | 63.66% |
| CYP2C19 inhibition | - | 0.5506 | 55.06% |
| CYP2D6 inhibition | - | 0.8599 | 85.99% |
| CYP1A2 inhibition | - | 0.7439 | 74.39% |
| CYP2C8 inhibition | + | 0.8346 | 83.46% |
| CYP inhibitory promiscuity | - | 0.7126 | 71.26% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6693 | 66.93% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.8928 | 89.28% |
| Skin irritation | - | 0.7545 | 75.45% |
| Skin corrosion | - | 0.9453 | 94.53% |
| Ames mutagenesis | - | 0.5618 | 56.18% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6767 | 67.67% |
| Micronuclear | + | 0.7833 | 78.33% |
| Hepatotoxicity | - | 0.6552 | 65.52% |
| skin sensitisation | - | 0.7484 | 74.84% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.9062 | 90.62% |
| Acute Oral Toxicity (c) | III | 0.4458 | 44.58% |
| Estrogen receptor binding | + | 0.7542 | 75.42% |
| Androgen receptor binding | + | 0.7373 | 73.73% |
| Thyroid receptor binding | + | 0.5273 | 52.73% |
| Glucocorticoid receptor binding | - | 0.5248 | 52.48% |
| Aromatase binding | + | 0.5373 | 53.73% |
| PPAR gamma | + | 0.7103 | 71.03% |
| Honey bee toxicity | - | 0.7025 | 70.25% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9688 | 96.88% |
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 | 99.33% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.94% | 91.49% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.81% | 96.38% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 95.77% | 83.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.04% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.79% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.62% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 92.20% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.99% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.21% | 94.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 90.14% | 97.31% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 89.19% | 83.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.81% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.64% | 99.15% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 88.35% | 96.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 88.34% | 94.42% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 87.75% | 95.78% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.41% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.19% | 89.63% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.41% | 91.07% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.16% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.92% | 91.19% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.42% | 96.21% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.35% | 91.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.20% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.23% | 92.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.21% | 93.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.36% | 93.04% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.18% | 95.64% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.04% | 100.00% |
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compound!
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