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Alpha-Viniferin

PubChem CID: 196402

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Compound Synonyms alpha-Viniferin, 62218-13-7, (+)-Alpha-Viniferin, (+)-.alpha.-Viniferin, 53XER6FHLX, CHEBI:66359, UNII-53XER6FHLX, .ALPHA.-VINIFERIN, VINIFERIN, ALPHA-, CHEMBL443463, (2R,3R,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol, DTXSID40211274, Cyclonona(1,2,3-cd:4,5,6-c'd':7,8,9-c''d'')trisbenzofuran-4,9,14-triol, 2,2a,7,7a,12,12a-hexahydro-2,7,12-tris(4-hydroxyphenyl)-, (2R*,2aR*,7R*,7aR*,12S*,12aS*)-, (2R,2aR,7R,7aR,12S,12aS)-2,7,12-tris(4-hydroxyphenyl)-2,2a,7,7a,12,12a-hexahydrobis[1]benzofuro[3',4':4,5,6, 3'',4'':7,8,9]cyclonona[1,2,3-cd][1]benzofuran-4,9,14-triol, CYCLONONA(1,2,3-CD:4,5,6-C'D':7,8,9-C''D'')TRISBENZOFURAN-4,9,14-TRIOL, 2,2A,7,7A,12,12A-HEXAHYDRO-2,7,12-TRIS(4-HYDROXYPHENYL)-, (2R*,2AR*,7R*,7AR*,12S*,12AS*)-(+)-, (+)--Viniferin, a-viniferin, Viniferin-alpha, (2R,2aR,7R,7aR,12S,12aS)-2,7,12-tris(4-hydroxyphenyl)-2,2a,7,7a,12,12a-hexahydrobis(1)benzofuro(3',4':4,5,6, 3'',4'':7,8,9)cyclonona(1,2,3-cd)(1)benzofuran-4,9,14-triol, (2R,3R,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo(16.6.1.12,5.110,13.021,25.09,27.017,26)heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol, 3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo(16.6.1.12,5.110,13.021,25.09,27.017,26)heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol, 3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol, +/--Viniferin, SCHEMBL2721238, DTXCID40133765, HY-N2854, MCA21813, BDBM50362650, FS-8889, CS-0023432, 3'',4'':7,8,9]cyclonona[1,2,3-cd][1]benzofuran-4,9,14-triol, (2R,2aR,7R,7aR,12S,12aS)-2,7,12-tris(4-hydroxyphenyl)-2,2a,7,7a,12,12a-hexahydrobis[1]benzofuro[3',4':4,5,6
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 149.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC(C2CC3CCCC4C3C2C2CCCC3CC(C5CCCCC5)C(C5CCCC6CC(C7CCCCC7)C4C65)C32)CC1
Np Classifier Class Oligomeric stibenes
Deep Smiles Occcccc6)O[C@H][C@@H]5cccO)ccc6[C@@H]cc[C@H]%16[C@H]Oc5ccc9)O)))))cccccc6))O)))))))))[C@@H]O5)cccccc6))O))))))))))))))cccccc6))O
Heavy Atom Count 51.0
Classyfire Class 2-arylbenzofuran flavonoids
Scaffold Graph Node Level C1CCC(C2OC3CCCC4C3C2C2CCCC3OC(C5CCCCC5)C(C5CCCC6OC(C7CCCCC7)C4C65)C32)CC1
Isotope Atom Count 0.0
Molecular Complexity 1080.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Uniprot Id n.a., Q6P7A9, P23739, P07943, P35354
Iupac Name (2R,3R,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol
Prediction Hob 0.0
Class 2-arylbenzofuran flavonoids
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 6.8
Superclass Phenylpropanoids and polyketides
Gsk 4 400 Rule False
Molecular Formula C42H30O9
Scaffold Graph Node Bond Level c1ccc(C2Oc3cccc4c3C2c2cccc3c2C(c2cccc5c2C4C(c2ccccc2)O5)C(c2ccccc2)O3)cc1
Prediction Swissadme 0.0
Inchi Key KUTVNHOAKHJJFL-ZSIJVUTGSA-N
Silicos It Class Insoluble
Fcsp3 0.1428571428571428
Logs -4.661
Rotatable Bond Count 3.0
Logd 4.356
Synonyms alpha-Viniferin, a-Viniferin, Α-viniferin, (+)-a-Viniferin, (+)-Α-viniferin, alpha-viniferin
Esol Class Poorly soluble
Functional Groups cO, cOC
Compound Name Alpha-Viniferin
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 678.189
Formal Charge 0.0
Monoisotopic Mass 678.189
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 678.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 False
Esol -8.675149541176472
Inchi InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H/t37-,38-,39+,40+,41+,42-/m1/s1
Smiles C1=CC(=CC=C1[C@H]2[C@@H]3C4=C5[C@@H]([C@H](OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8[C@H]([C@@H](OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=C3C(=CC(=C1)O)O2)O
Nring 10.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Taxonomy Direct Parent 2-arylbenzofuran flavonoids
Np Classifier Superclass Stilbenoids

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Adunca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Adiantum Lunulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Alnus Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Alstonia Spathulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Annona Cornifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Artemisia Assoana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Astragalus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Calostephane Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Caragana Aurantiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Caragana Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Cotyledon Secunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Dumortiera Hirsuta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Eucalyptus Melliodora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Gnetum Latifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Goniothalamus Malayanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Guizotia Abyssinica (Plant) Rel Props:Source_db:npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Hedysarum Connatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Helipterum Roseum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Hypericum Laricifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Ilex Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Ipomoea Digitata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Lepisorus Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Lysimachia Mauritiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Marrubium Anisodon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Naucleopsis Ternstroemiiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Pastinaca Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Peltostigma Guatemalense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Phoebe Pittieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Phyllanthus Acidus (Plant) Rel Props:Source_db:npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Premna Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Rauvolfia Vomitoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Rumex Maritimus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Salvia Syriaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Scutellaria Amoena (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Shorea Roxburghii (Plant) Rel Props:Source_db:npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Solanum Laxum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Swertia Franchetiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Vaccinium Oxycoccos (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 40. Outgoing r'ship FOUND_IN to/from Viguiera Incana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 41. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Wikstroemia Retusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Xeromphis Spinosa (Plant) Rel Props:Source_db:npass_chem_all
  • 44. Outgoing r'ship FOUND_IN to/from Zanthoxylum Tetraspermum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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