Schimawalin B
| Internal ID | 75fedabb-a891-468f-bfd5-89b005321762 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [3,4,21,22,23-pentahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-5-[2,3,4-trihydroxy-6-[4,5,6-trihydroxy-1-oxo-3-(3,4,5-trihydroxybenzoyl)oxyhexan-2-yl]oxycarbonylphenoxy]-9,14,16-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoate |
| SMILES (Canonical) | C1C(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)OC4C(C(C(OC4O1)OC(=O)C5=CC(=C(C(=C5OC6=C(C7=C8C(=C6)C(=O)OC9=C8C(=CC(=C9O)O)C(=O)O7)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC1=C(C(=C(C=C1C(=O)OC(C=O)C(C(C(CO)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1C(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)OC4C(C(C(OC4O1)OC(=O)C5=CC(=C(C(=C5OC6=C(C7=C8C(=C6)C(=O)OC9=C8C(=CC(=C9O)O)C(=O)O7)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC1=C(C(=C(C=C1C(=O)OC(C=O)C(C(C(CO)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C75H52O48/c76-13-35(88)51(97)60(116-66(104)16-1-25(78)44(90)26(79)2-16)39(14-77)115-72(110)23-9-32(85)48(94)56(102)58(23)113-37-11-21-41(55(101)52(37)98)40-19(7-31(84)47(93)54(40)100)36(89)15-112-74-64(121-70(21)108)63(119-67(105)17-3-27(80)45(91)28(81)4-17)65(120-68(106)18-5-29(82)46(92)30(83)6-18)75(123-74)122-73(111)24-10-33(86)49(95)57(103)59(24)114-38-12-22-43-42-20(69(107)118-62(43)53(38)99)8-34(87)50(96)61(42)117-71(22)109/h1-12,14,35,39,51,60,63-65,74-76,78-88,90-103H,13,15H2 |
| InChI Key | DLUUWUXPYGQUJI-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C75H52O48 |
| Molecular Weight | 1721.20 g/mol |
| Exact Mass | 1720.1628034 g/mol |
| Topological Polar Surface Area (TPSA) | 807.00 Ų |
| XlogP | 2.20 |
| 138614-71-8 |
| [[6-[1-formyl-3,4,5-trihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-pentoxy]carbonyl-2,3,4-trihydroxy-phenoxy]-pentahydroxy-dioxo-bis[(3,4,5-trihydroxybenzoyl)oxy][?]yl] 3,4,5-trihydroxy-2-[trihydroxy(dioxo)[?]yl]oxy-benzoate |
| 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 | 99.80% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.64% | 95.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.33% | 91.49% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 97.50% | 89.34% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 97.08% | 83.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.57% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 95.33% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.12% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.33% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.79% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.71% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.83% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.51% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 90.91% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.27% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.66% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.28% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.07% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.17% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.80% | 94.73% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 84.78% | 98.11% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 84.05% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.39% | 96.95% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.26% | 93.18% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.34% | 80.78% |
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.
| Camellia oleifera |
| Schima wallichii |
| PubChem | 16130316 |
| LOTUS | LTS0122793 |
| wikiData | Q104403098 |