Hirtellin A
| Internal ID | 1d92cb2a-ea09-4fa3-ad4b-09d43324d11c |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(10R,11S,12R,13S,15R)-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] 2-[5-[[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-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-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C=C4C(=O)OC5C(C6C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC5OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C=C4C(=O)O[C@@H]5[C@H]([C@H]6[C@@H](COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)O[C@H]5OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| InChI | InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(16-122-76(117)23-11-37(92)54(102)59(107)45(23)47-25(78(119)127-65)13-39(94)56(104)61(47)109)125-81(69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)134-75(116)22-9-36(91)53(101)42(10-22)124-64-27(15-41(96)58(106)63(64)111)80(121)132-70-68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82(70)133-74(115)21-7-34(89)52(100)35(90)8-21)17-123-77(118)24-12-38(93)55(103)60(108)46(24)48-26(79(120)128-66)14-40(95)57(105)62(48)110/h1-15,43-44,65-70,81-111H,16-17H2/t43-,44-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1 |
| InChI Key | SIJLXAXQJVALLA-YLVKXZTISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C82H58O52 |
| Molecular Weight | 1875.30 g/mol |
| Exact Mass | 1874.1894121 g/mol |
| Topological Polar Surface Area (TPSA) | 877.00 Ų |
| XlogP | 4.80 |
| 140187-43-5 |
| DTXSID10161252 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 98.57% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.78% | 91.49% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 95.25% | 83.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.82% | 95.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.36% | 94.00% |
| CHEMBL3194 | P02766 | Transthyretin | 90.14% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.96% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.74% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.61% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.58% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.31% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.10% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.00% | 96.21% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.12% | 94.42% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.93% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.71% | 99.23% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.67% | 83.57% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.49% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.45% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.96% | 98.75% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.89% | 96.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.45% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.29% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.99% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.81% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.70% | 96.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.65% | 92.62% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.54% | 89.34% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 80.34% | 100.00% |
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.
To see more specific details click the taxa you are interested in.
| Tamarix pakistanica |
| Tamarix parviflora |
| PubChem | 16130371 |
| LOTUS | LTS0065178 |
| wikiData | Q83029605 |