CID 452240
| Internal ID | 244e184b-ecd3-4a47-8b0f-8c8ab3b44c52 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 2-[(4R,5S,7R,8R,11R,12S,13S,21S)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O |
| InChI | InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22-,24+,30+,31-,33+,34-,41+/m1/s1 |
| InChI Key | YGVHOSGNOYKRIH-JHSYUSIXSA-N |
| Popularity | 49 references in papers |
| Molecular Formula | C41H32O27 |
| Molecular Weight | 956.70 g/mol |
| Exact Mass | 956.11309574 g/mol |
| Topological Polar Surface Area (TPSA) | 447.00 Ų |
| XlogP | 0.70 |
| NSC69862 |
| C41H32O27 |
| C41-H32-O27 |
| 18942-26-2 |
| CHEMBL501154 |
| GN-28 |
| 2-[trihydroxy-trioxo-bis[(3,4,5-trihydroxybenzoyl)oxy]-[(3,4,5-trihydroxybenzoyl)oxymethyl][?]yl]acetic acid |
| BDBM50377925 |
| Q5089010 |
| .beta.-D-Glucopyranose, 1,3,6-tris(3,4,5-trihydroxybenzoate), cyclic 2.2:4.1-ester with (2S)-[(3S,4S)-5-carboxy-3,4-dihydro-3,7,8-trihydroxy-2-oxo-2H-1-benzopyran-4-yl]butanedioic acid |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1293236 | P46063 | ATP-dependent DNA helicase Q1 |
112.2 nM |
Potency |
via Super-PRED
|
| CHEMBL1293237 | P54132 | Bloom syndrome protein |
100 nM |
Potency |
via Super-PRED
|
| CHEMBL2392 | P06746 | DNA polymerase beta |
177.8 nM |
Potency |
via Super-PRED
|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase |
2.2 nM |
Potency |
via Super-PRED
|
| CHEMBL1293226 | B2RXH2 | Lysine-specific demethylase 4D-like |
707.9 nM |
Potency |
via Super-PRED
|
| CHEMBL1075189 | P14618 | Pyruvate kinase isozymes M1/M2 |
112.2 nM |
Potency |
via Super-PRED
|
| CHEMBL1075138 | Q9NUW8 | Tyrosyl-DNA phosphodiesterase 1 |
31.6 nM |
Potency |
via Super-PRED
|
| CHEMBL1293227 | O75604 | Ubiquitin carboxyl-terminal hydrolase 2 |
891.3 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.95% | 91.49% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 95.55% | 83.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.74% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.11% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.46% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.83% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.04% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.77% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.52% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.50% | 96.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.41% | 92.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.09% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.36% | 89.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.74% | 94.42% |
| CHEMBL3194 | P02766 | Transthyretin | 84.40% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.38% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.34% | 91.19% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.41% | 93.04% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.85% | 80.78% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.78% | 89.34% |
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.
To see more specific details click the taxa you are interested in.
| Lumnitzera racemosa |
| Phyllanthus emblica |
| Terminalia bellirica |
| Terminalia chebula |
| PubChem | 452240 |
| NPASS | NPC142291 |
| ChEMBL | CHEMBL501154 |
| LOTUS | LTS0182742 |
| wikiData | Q5089010 |