Vitisin B (vitis vinifera)
PubChem CID: 44195285
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| Compound Synonyms | Vitisin B (vitis vinifera), 184362-10-5, C3JJ5TC7LJ, Malvidin-3-glucoside-4-vinyl, Pyrano[4,3,2-de]-1-benzopyrylium, 3-(beta-D-glucopyranosyloxy)-8-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, 8-Hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1lambda4-pyrano(4,3,2-de)(1)benzopyran-1-ylium, 8-Hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-pyrano[4,3,2-de][1]benzopyran-1-ylium, Pyrano(4,3,2-de)-1-benzopyrylium, 3-(beta-D-glucopyranosyloxy)-8-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, (+)-Vitisin B, UNII-C3JJ5TC7LJ, CHEBI:147426, DTXSID301311376, 3-(.BETA.-D-GLUCOPYRANOSYLOXY)-8-HYDROXY-2-(4-HYDROXY-3,5-DIMETHOXYPHENYL)PYRANO(4,3,2-DE)-1-BENZOPYRYLIUM, 3-(beta-D-Glucopyranosyloxy)-8-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)pyrano(4,3,2-de)-1-benzopyrylium, 8-Hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)pyrano[4,3,2-de]chromen-1-ium, PYRANO(4,3,2-DE)-1-BENZOPYRYLIUM, 3-(.BETA.-D-GLUCOPYRANOSYLOXY)-8-HYDROXY-2-(4-HYDROXY-3,5-DIMETHOXYPHENYL)- |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C25H25O12+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | MQBZYHDAWXXFLB-FHBCLOHASA-O |
| Fcsp3 | 0.32 |
| Logs | -3.507 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.102 |
| Compound Name | Vitisin B (vitis vinifera) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 517.135 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 517.135 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 517.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9298706000000005 |
| Inchi | InChI=1S/C25H24O12/c1-32-15-5-10(6-16(33-2)19(15)28)23-24(37-25-22(31)21(30)20(29)17(9-26)36-25)12-3-4-34-13-7-11(27)8-14(35-23)18(12)13/h3-8,17,20-22,25-26,28-31H,9H2,1-2H3/p+1/t17-,20-,21+,22-,25+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C2=C(C3=C4C(=CC(=[OH+])C=C4O2)OC=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Adunca (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Adiantum Lunulatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Alstonia Spathulata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Annona Cornifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Artemisia Assoana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Astragalus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Calostephane Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Caragana Aurantiaca (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Cotyledon Secunda (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Dumortiera Hirsuta (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Eucalyptus Melliodora (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Gnetum Latifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Goniothalamus Malayanus (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Hedysarum Connatum (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Helipterum Roseum (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Hypericum Laricifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Ipomoea Digitata (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Lepisorus Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Lysimachia Mauritiana (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Marrubium Anisodon (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Naucleopsis Ternstroemiiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Pastinaca Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Peltostigma Guatemalense (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Phoebe Pittieri (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Premna Odorata (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Rauvolfia Vomitoria (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Rumex Maritimus (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Salvia Syriaca (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Scutellaria Amoena (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Solanum Laxum (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Swertia Franchetiana (Plant) Rel Props:Source_db:cmaup_ingredients - 33. Outgoing r'ship
FOUND_INto/from Vaccinium Oxycoccos (Plant) Rel Props:Source_db:cmaup_ingredients - 34. Outgoing r'ship
FOUND_INto/from Viguiera Incana (Plant) Rel Props:Source_db:cmaup_ingredients - 35. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients - 36. Outgoing r'ship
FOUND_INto/from Wikstroemia Retusa (Plant) Rel Props:Source_db:cmaup_ingredients - 37. Outgoing r'ship
FOUND_INto/from Zanthoxylum Tetraspermum (Plant) Rel Props:Source_db:cmaup_ingredients