[(1R,7R,8R,17R,18S,20R,37S,38S)-6,6,7,11,12,26,27,28,31,32,33-undecahydroxy-2,5,15,23,35-pentaoxo-16,19,22,36,39,41-hexaoxanonacyclo[18.15.3.11,38.17,10.130,34.03,8.09,14.017,37.024,29]hentetraconta-3,9,11,13,24,26,28,30(40),31,33-decaen-18-yl] 3,4,5-trihydroxybenzoate
| Internal ID | bfaf2290-e7bf-4ea2-b790-25a90839fe58 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(1R,7R,8R,17R,18S,20R,37S,38S)-6,6,7,11,12,26,27,28,31,32,33-undecahydroxy-2,5,15,23,35-pentaoxo-16,19,22,36,39,41-hexaoxanonacyclo[18.15.3.11,38.17,10.130,34.03,8.09,14.017,37.024,29]hentetraconta-3,9,11,13,24,26,28,30(40),31,33-decaen-18-yl] 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1C2C3C4C(C(O2)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C7=C6C8C(=CC(=O)C(C8(O7)O)(O)O)C(=O)C(O3)(O4)C(=O)C9=C(C(=C(C(=C9)C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@@H]2[C@H]3[C@H]4[C@H]([C@@H](O2)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C7=C6[C@@H]8C(=CC(=O)C([C@@]8(O7)O)(O)O)C(=O)[C@@](O3)(O4)C(=O)C9=C(C(=C(C(=C9)C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C42H28O27/c43-14-1-8(2-15(44)25(14)50)36(57)66-39-33-32-30-18(64-39)7-63-37(58)10-4-16(45)26(51)28(53)20(10)9-3-13(24(49)29(54)23(9)48)35(56)40(67-30,68-32)34(55)12-6-19(47)41(60,61)42(62)22(12)21-11(38(59)65-33)5-17(46)27(52)31(21)69-42/h1-6,18,22,30,32-33,39,43-46,48-54,60-62H,7H2/t18-,22+,30+,32+,33-,39+,40-,42-/m1/s1 |
| InChI Key | GJMUCSXZXBCQRZ-UAEGYIRSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C42H28O27 |
| Molecular Weight | 964.70 g/mol |
| Exact Mass | 964.08179561 g/mol |
| Topological Polar Surface Area (TPSA) | 450.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -1.31 |
| H-Bond Acceptor | 27 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1R,7R,8R,17R,18S,20R,37S,38S)-6,6,7,11,12,26,27,28,31,32,33-undecahydroxy-2,5,15,23,35-pentaoxo-16,19,22,36,39,41-hexaoxanonacyclo[18.15.3.11,38.17,10.130,34.03,8.09,14.017,37.024,29]hentetraconta-3,9,11,13,24,26,28,30(40),31,33-decaen-18-yl] 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/7199c540-85fc-11ee-9f01-29b3fd007e2d.jpg "2D Structure of [(1R,7R,8R,17R,18S,20R,37S,38S)-6,6,7,11,12,26,27,28,31,32,33-undecahydroxy-2,5,15,23,35-pentaoxo-16,19,22,36,39,41-hexaoxanonacyclo[18.15.3.11,38.17,10.130,34.03,8.09,14.017,37.024,29]hentetraconta-3,9,11,13,24,26,28,30(40),31,33-decaen-18-yl] 3,4,5-trihydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8547 | 85.47% |
| Caco-2 | - | 0.8748 | 87.48% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7432 | 74.32% |
| OATP2B1 inhibitior | - | 0.7101 | 71.01% |
| OATP1B1 inhibitior | + | 0.7815 | 78.15% |
| OATP1B3 inhibitior | + | 0.9436 | 94.36% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8323 | 83.23% |
| P-glycoprotein inhibitior | + | 0.7396 | 73.96% |
| P-glycoprotein substrate | + | 0.7092 | 70.92% |
| CYP3A4 substrate | + | 0.7247 | 72.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8674 | 86.74% |
| CYP3A4 inhibition | - | 0.7307 | 73.07% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | + | 0.5264 | 52.64% |
| CYP2D6 inhibition | - | 0.7981 | 79.81% |
| CYP1A2 inhibition | - | 0.7047 | 70.47% |
| CYP2C8 inhibition | + | 0.8134 | 81.34% |
| CYP inhibitory promiscuity | - | 0.6465 | 64.65% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5521 | 55.21% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.8931 | 89.31% |
| Skin irritation | - | 0.7360 | 73.60% |
| Skin corrosion | - | 0.9338 | 93.38% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7547 | 75.47% |
| Micronuclear | + | 0.8033 | 80.33% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7314 | 73.14% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8548 | 85.48% |
| Acute Oral Toxicity (c) | III | 0.4434 | 44.34% |
| Estrogen receptor binding | + | 0.7804 | 78.04% |
| Androgen receptor binding | + | 0.7725 | 77.25% |
| Thyroid receptor binding | + | 0.5178 | 51.78% |
| Glucocorticoid receptor binding | + | 0.5995 | 59.95% |
| Aromatase binding | + | 0.5719 | 57.19% |
| PPAR gamma | + | 0.7412 | 74.12% |
| Honey bee toxicity | - | 0.6829 | 68.29% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9798 | 97.98% |
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 | 99.79% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.82% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.46% | 86.33% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 93.33% | 83.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.58% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.31% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.41% | 95.17% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 89.99% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.33% | 94.00% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 89.18% | 91.96% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.13% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.70% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.74% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.19% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.03% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.89% | 98.75% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.27% | 97.28% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.89% | 92.94% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.57% | 97.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.45% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.38% | 92.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.19% | 99.15% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.07% | 94.42% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.66% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.26% | 90.00% |
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 | 162984533 |
| LOTUS | LTS0130014 |
| wikiData | Q105009480 |