Vescalagin
PubChem CID: 168165
Connections displayed (default: 10).
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| Compound Synonyms | Castalagin, Vescalagin, 24312-00-3, 36001-47-5, 7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone, NSC297535, UNII-BZ58QSX2MQ, BZ58QSX2MQ, CE78QAZ4U2, Vescalagin, (33beta)-, NSC297812, NSC-297535, NSC-297812, NSC 297535, NSC 297812, Vescalagin (Castalagin), UNII-CE78QAZ4U2, CHEMBL607711, SCHEMBL12477174, DTXSID201029283, LBA00147, ZAA31200, NS00094561, Q5049581 |
|---|---|
| Topological Polar Surface Area | 455.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 67.0 |
| Description | Isolated from sweet chestnut Castanea sativa Vescalagin is the (33alpha)-isomer of vescalagin. Vescalagin is found in nuts. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1960.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone |
| Prediction Hob | 0.0 |
| Class | Tannins |
| Xlogp | 0.9 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydrolyzable tannins |
| Molecular Formula | C41H26O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UDYKDZHZAKSYCO-UHFFFAOYSA-N |
| Fcsp3 | 0.1463414634146341 |
| Logs | -4.103 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 0.922 |
| Synonyms | Vescalagin, Vescalagin, (33beta)-isomer, Vescalene, Castalagin, Vescalin |
| Compound Name | Vescalagin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 934.071 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 934.071 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 934.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -6.558267883582096 |
| Inchi | InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2 |
| Smiles | C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Hydrolyzable tannins |
- 1. Outgoing r'ship
FOUND_INto/from Carapa Granatum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Quercus Acutissima (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Quercus Aegilops (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Quercus Canariensis (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Quercus Dentata (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Quercus Gilva (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Quercus Glauca (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Quercus Ilex (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Quercus Imbricaria (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Quercus Incana (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Quercus Infectoria (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Quercus Laurifolia (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Quercus Leucotrichophora (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Quercus Marilandica (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Quercus Mongolica (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Quercus Oblongata (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Quercus Pedunculata (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Quercus Phillyraeoides (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Quercus Robur (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Quercus Rubra (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Quercus Semecarpifolia (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Quercus Serrata (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Quercus Sessiliflora (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Quercus Sessilis (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Quercus Suber (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Quercus Variabilis (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Xylocarpus Granatum (Plant) Rel Props:Reference: