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Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin

PubChem CID: 71664720

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Compound Synonyms Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin, CHEBI:172852, DTXSID601099470, [Gallocatechin-(4alpha->8)]2-gallocatechin, Gallocatechin(4a->8)gallocatechin(4a->8)gallocatechin, (2R,2a(2)R,2a(2)a(2)R,3S,3a(2)S,3a(2)a(2)S,4S,4a(2)R)-3,3a(2),3a(2)a(2),4,4a(2),4a(2)a(2)-Hexahydro-2,2a(2),2a(2)a(2)-tris(3,4,5-trihydroxyphenyl)[4,8a(2):4a(2),8a(2)a(2)-ter-2H-1-benzopyran]-3,3a(2),3a(2)a(2),5,5a(2),5a(2)a(2),7,7a(2),7a(2)a(2)-nonol, (2R,3S,4R)-2-(3,4,5-trihydroxyphenyl)-4-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol, 87402-90-2
Topological Polar Surface Area 392.0
Hydrogen Bond Donor Count 18.0
Heavy Atom Count 66.0
Description Found in barley
Isotope Atom Count 0.0
Molecular Complexity 1610.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name (2R,3S,4R)-2-(3,4,5-trihydroxyphenyl)-4-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Prediction Hob 0.0
Class Flavonoids
Xlogp 2.2
Superclass Phenylpropanoids and polyketides
Subclass Biflavonoids and polyflavonoids
Molecular Formula C45H38O21
Prediction Swissadme 0.0
Inchi Key NVTLDVSBUJGIAD-QHBXHTPSSA-N
Fcsp3 0.2
Logs -4.736
Rotatable Bond Count 5.0
Logd 0.905
Synonyms [Gallocatechin-(4alpha->8)]2-gallocatechin, Gallocatechin(4a->8)gallocatechin(4a->8)gallocatechin, Gallocatechin-(4a->8)-gallocatechin-(4a->8)-gallocatechin, Gallocatechin-(4α->8)-gallocatechin-(4α->8)-gallocatechin
Compound Name Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 914.191
Formal Charge 0.0
Monoisotopic Mass 914.191
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 914.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Esol -7.00275996363637
Inchi InChI=1S/C45H38O21/c46-15-7-18(48)30-29(8-15)64-42(13-3-24(54)37(60)25(55)4-13)39(62)34(30)32-20(50)11-21(51)33-35(40(63)43(66-45(32)33)14-5-26(56)38(61)27(57)6-14)31-19(49)10-17(47)16-9-28(58)41(65-44(16)31)12-1-22(52)36(59)23(53)2-12/h1-8,10-11,28,34-35,39-43,46-63H,9H2/t28-,34-,35+,39-,40-,41+,42+,43+/m0/s1
Smiles C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=C(C(=CC(=C34)O)O)[C@H]5[C@@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C(=C7)O)O)O)O)C8=CC(=C(C(=C8)O)O)O)O)O)O)C9=CC(=C(C(=C9)O)O)O)O
Nring 9.0
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent Biflavonoids and polyflavonoids

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Violaceum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Caulerpa Serrulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Delphinium Shawurense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Fagraea Gracilipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Garcinia Xipshuanbannaensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Gutierrezia Lucida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Helichrysum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Hordeum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Iryanthera Paraensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Lathyrus Nissolia (Plant) Rel Props:Source_db:npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Leonurus Persicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Magnolia Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Peltogyne Porphyrocardia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Pinus Brutia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Ratibida Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Ribes Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
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