[3,4,5,21,22,23-Hexahydroxy-8,18-dioxo-11,13-bis[(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] 3,4,5-trihydroxy-2-[[4,5,13,21,22-pentahydroxy-9,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-14-[(3,4,5-trihydroxybenzoyl)oxymethyl]-2,10,15,17-tetraoxatetracyclo[17.3.1.03,8.011,16]tricosa-1(23),3,5,7,19,21-hexaen-6-yl]oxy]benzoate
| Internal ID | 734d6909-cb9f-4429-b261-40bf40d389fd |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(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] 3,4,5-trihydroxy-2-[[4,5,13,21,22-pentahydroxy-9,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-14-[(3,4,5-trihydroxybenzoyl)oxymethyl]-2,10,15,17-tetraoxatetracyclo[17.3.1.03,8.011,16]tricosa-1(23),3,5,7,19,21-hexaen-6-yl]oxy]benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C75H54O48/c76-26-1-17(2-27(77)44(26)88)65(102)111-15-40-53(97)61(118-66(103)18-3-28(78)45(89)29(79)4-18)63-74(115-40)123-69(106)21-9-34(84)48(92)38(10-21)113-59-25(73(110)120-63)14-39(52(96)57(59)101)114-58-24(13-37(87)51(95)56(58)100)72(109)121-64-62(119-67(104)19-5-30(80)46(90)31(81)6-19)60-41(116-75(64)122-68(105)20-7-32(82)47(91)33(83)8-20)16-112-70(107)22-11-35(85)49(93)54(98)42(22)43-23(71(108)117-60)12-36(86)50(94)55(43)99/h1-14,40-41,53,60-64,74-101H,15-16H2 |
| InChI Key | QBNHFITZYPQVCB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C75H54O48 |
| Molecular Weight | 1723.20 g/mol |
| Exact Mass | 1722.1784534 g/mol |
| Topological Polar Surface Area (TPSA) | 800.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.17 |
| H-Bond Acceptor | 48 |
| H-Bond Donor | 26 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of [3,4,5,21,22,23-Hexahydroxy-8,18-dioxo-11,13-bis[(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] 3,4,5-trihydroxy-2-[[4,5,13,21,22-pentahydroxy-9,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-14-[(3,4,5-trihydroxybenzoyl)oxymethyl]-2,10,15,17-tetraoxatetracyclo[17.3.1.03,8.011,16]tricosa-1(23),3,5,7,19,21-hexaen-6-yl]oxy]benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/cid-75215728.jpg "2D Structure of [3,4,5,21,22,23-Hexahydroxy-8,18-dioxo-11,13-bis[(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] 3,4,5-trihydroxy-2-[[4,5,13,21,22-pentahydroxy-9,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-14-[(3,4,5-trihydroxybenzoyl)oxymethyl]-2,10,15,17-tetraoxatetracyclo[17.3.1.03,8.011,16]tricosa-1(23),3,5,7,19,21-hexaen-6-yl]oxy]benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5328 | 53.28% |
| Caco-2 | - | 0.8558 | 85.58% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5633 | 56.33% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.7335 | 73.35% |
| OATP1B3 inhibitior | + | 0.9060 | 90.60% |
| MATE1 inhibitior | - | 0.5200 | 52.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8911 | 89.11% |
| P-glycoprotein inhibitior | + | 0.7425 | 74.25% |
| P-glycoprotein substrate | + | 0.7177 | 71.77% |
| CYP3A4 substrate | + | 0.7201 | 72.01% |
| CYP2C9 substrate | - | 0.8026 | 80.26% |
| CYP2D6 substrate | - | 0.8430 | 84.30% |
| CYP3A4 inhibition | - | 0.9270 | 92.70% |
| CYP2C9 inhibition | - | 0.9070 | 90.70% |
| CYP2C19 inhibition | - | 0.8115 | 81.15% |
| CYP2D6 inhibition | - | 0.9577 | 95.77% |
| CYP1A2 inhibition | - | 0.8990 | 89.90% |
| CYP2C8 inhibition | + | 0.8595 | 85.95% |
| CYP inhibitory promiscuity | - | 0.9058 | 90.58% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6709 | 67.09% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.8958 | 89.58% |
| Skin irritation | - | 0.8365 | 83.65% |
| Skin corrosion | - | 0.9617 | 96.17% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7460 | 74.60% |
| Micronuclear | + | 0.6833 | 68.33% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8513 | 85.13% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8953 | 89.53% |
| Acute Oral Toxicity (c) | III | 0.4762 | 47.62% |
| Estrogen receptor binding | + | 0.6671 | 66.71% |
| Androgen receptor binding | + | 0.7210 | 72.10% |
| Thyroid receptor binding | + | 0.6319 | 63.19% |
| Glucocorticoid receptor binding | + | 0.6312 | 63.12% |
| Aromatase binding | + | 0.6469 | 64.69% |
| PPAR gamma | + | 0.7436 | 74.36% |
| Honey bee toxicity | - | 0.6807 | 68.07% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8850 | 88.50% |
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 |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 99.42% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.91% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.41% | 91.49% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 98.23% | 83.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 94.29% | 83.57% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.55% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.33% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.14% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.13% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.03% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.79% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.70% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.37% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.25% | 99.15% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.75% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.40% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.42% | 95.50% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.27% | 85.31% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.07% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.65% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.86% | 94.73% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 84.48% | 95.64% |
| CHEMBL3194 | P02766 | Transthyretin | 83.85% | 90.71% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.78% | 95.78% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.40% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.39% | 83.82% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.57% | 98.75% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.46% | 92.50% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.81% | 94.42% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.37% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.12% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.88% | 93.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75215728 |
| LOTUS | LTS0028984 |
| wikiData | Q105217927 |