[(1R,2S)-1-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[5-[[(10S,11S,12S,13R,15R)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(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-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
| Internal ID | ed58d458-0fbe-47b0-805c-2a88c1eb5eb1 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(1R,2S)-1-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[5-[[(10S,11S,12S,13R,15R)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(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-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C68H50O44/c69-12-35(57(109-60(95)15-1-23(70)41(81)24(71)2-15)56-33(80)13-103-63(98)18-7-28(75)44(84)49(89)37(18)39-20(65(100)108-56)9-30(77)46(86)51(39)91)106-67(102)22-11-32(79)48(88)53(93)55(22)105-34-6-17(5-27(74)43(34)83)62(97)112-68-54(94)59(111-61(96)16-3-25(72)42(82)26(73)4-16)58-36(107-68)14-104-64(99)19-8-29(76)45(85)50(90)38(19)40-21(66(101)110-58)10-31(78)47(87)52(40)92/h1-12,33,35-36,54,56-59,68,70-94H,13-14H2/t33-,35+,36+,54-,56-,57-,58-,59-,68+/m0/s1 |
| InChI Key | TUMMIXFZPRGUBO-UAYBCKTDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C68H50O44 |
| Molecular Weight | 1571.10 g/mol |
| Exact Mass | 1570.1674948 g/mol |
| Topological Polar Surface Area (TPSA) | 752.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.61 |
| H-Bond Acceptor | 44 |
| H-Bond Donor | 25 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of [(1R,2S)-1-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[5-[[(10S,11S,12S,13R,15R)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(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-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/24bbd860-858b-11ee-93c3-919c96f5d37e.jpg "2D Structure of [(1R,2S)-1-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[5-[[(10S,11S,12S,13R,15R)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(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-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6114 | 61.14% |
| Caco-2 | - | 0.8566 | 85.66% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5076 | 50.76% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.7259 | 72.59% |
| OATP1B3 inhibitior | + | 0.9167 | 91.67% |
| MATE1 inhibitior | - | 0.5600 | 56.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9044 | 90.44% |
| P-glycoprotein inhibitior | + | 0.7424 | 74.24% |
| P-glycoprotein substrate | + | 0.6572 | 65.72% |
| CYP3A4 substrate | + | 0.6994 | 69.94% |
| CYP2C9 substrate | - | 0.8040 | 80.40% |
| CYP2D6 substrate | - | 0.8534 | 85.34% |
| CYP3A4 inhibition | - | 0.9079 | 90.79% |
| CYP2C9 inhibition | - | 0.9360 | 93.60% |
| CYP2C19 inhibition | - | 0.8926 | 89.26% |
| CYP2D6 inhibition | - | 0.9163 | 91.63% |
| CYP1A2 inhibition | - | 0.8806 | 88.06% |
| CYP2C8 inhibition | + | 0.8164 | 81.64% |
| CYP inhibitory promiscuity | - | 0.9476 | 94.76% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6554 | 65.54% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.8958 | 89.58% |
| Skin irritation | - | 0.8170 | 81.70% |
| Skin corrosion | - | 0.9502 | 95.02% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7538 | 75.38% |
| Micronuclear | + | 0.7833 | 78.33% |
| Hepatotoxicity | - | 0.6718 | 67.18% |
| skin sensitisation | - | 0.8194 | 81.94% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8217 | 82.17% |
| Acute Oral Toxicity (c) | III | 0.5678 | 56.78% |
| Estrogen receptor binding | + | 0.6846 | 68.46% |
| Androgen receptor binding | + | 0.7277 | 72.77% |
| Thyroid receptor binding | + | 0.6163 | 61.63% |
| Glucocorticoid receptor binding | + | 0.6324 | 63.24% |
| Aromatase binding | + | 0.6418 | 64.18% |
| PPAR gamma | + | 0.7447 | 74.47% |
| Honey bee toxicity | - | 0.6501 | 65.01% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8258 | 82.58% |
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 | 99.27% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.95% | 91.49% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.18% | 95.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 95.09% | 83.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.51% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.93% | 95.56% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 92.88% | 97.53% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 92.76% | 95.64% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.35% | 95.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.27% | 96.21% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.19% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.27% | 98.95% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.96% | 83.57% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.46% | 94.73% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.39% | 85.31% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.02% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.40% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.05% | 94.00% |
| CHEMBL3194 | P02766 | Transthyretin | 88.45% | 90.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.19% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.95% | 99.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.34% | 97.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.14% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.23% | 90.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 84.96% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.76% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.60% | 91.19% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.92% | 95.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.64% | 95.89% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.20% | 93.04% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.30% | 92.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.97% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.63% | 91.07% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.00% | 97.31% |
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 | 163106081 |
| LOTUS | LTS0149998 |
| wikiData | Q105264862 |