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Cinnamtannin B1

PubChem CID: 475277

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Compound Synonyms Cinnamtannin B1, cinnamtannin B-1, 88082-60-4, CinnamtanninB-1, CHEBI:69304, UNII-H1059K9GIN, (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol, Epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin, (2R,3R,4S,8S,14R,15R)-2,8-bis(3,4-dihydroxyphenyl)-4-((2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychroman-8-yl)-3,4-dihydro-2H,14H-8,14-methanobenzo[7,8][1,3]dioxocino[4,5-h]chromene-3,5,11,13,15-pentaol, C45H36O18, 8,14-Methano-2H,14H-1-benzopyrano(7,8-d)(1,3)benzodioxocin-3,5,11,13,15-pentol, 2,8-bis(3,4-dihydroxyphenyl)-4-((2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-8-yl)-3,4-dihydro-, (2R,3R,4S,8S,14R,15R)-, UFK, CTB-1, Cinnamtannin B-1 (Standard), CHEMBL540956, BYSRPHRKESMCPO-LQNPQWRQSA-, GTPL13186, (-)-EPICATECHIN-(4BETA-8, 2BETA-OMICRON-7)-EPICATECHIN-(4BETA-8)-EPICATECHIN), DTXSID601030258, 8,14-Methano-2H,14H-1-benzopyrano[7,8-d][1,3]benzodioxocin-3,5,11,13,15-pentol, 2,8-bis(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-8-yl]-3,4-dihydro-, (2R,3R,4S,8S,14R,15R)-, AKOS040746705, FC09482, HY-130237R, DA-62332, MS-31598, HY-130237, CS-0105921, C17631, G14531, Q5121058, Cinnamtannin B1 (constituent of cinnamomum verum bark), Cinnamtannin B1 (constituent of cinnamomum cassia bark), Epicatechin(2b->7,4b->8)epicatechin(4b->8)epicatechin, Epicatechin-(4beta->8,2beta->O->7)-epicatechin-(4alpha->8)-epicatechin, (-)-EPICATECHIN-(4beta->8, 2beta-O->7)-EPICATECHIN-(4beta->8)-EPICATECHIN), (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0(2),(1)(1).0(3),?.0(1)?,(2)?]henicosa-2,8,10,15(20),16,18-hexaene-6,9,17,19,21-pentol, (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol, (2R,3R,4S,8S,14R,15R)-2,8-bis(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H,8H,14H-8,14-methano-1,7,9-trioxabenzo[6,7]cycloocta[1,2-a]naphthalene-3,5,11,13,15-pentol, bis(3,4-dihydroxyphenyl)-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-8-yl][?]pentol, InChI=1/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46, UFN
Topological Polar Surface Area 320.0
Hydrogen Bond Donor Count 14.0
Heavy Atom Count 63.0
Description Isolated from cinnamon bark (Cinnamomum zeylanicum) and from cowberry (Vaccinium vitis-idaea). Epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin is found in many foods, some of which are fruits, herbs and spices, ceylon cinnamon, and lingonberry.
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
Uniprot Id Q72547, n.a., Q06187, P35354
Iupac Name (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
Prediction Hob 0.0
Class Flavonoids
Xlogp 3.3
Superclass Phenylpropanoids and polyketides
Subclass Biflavonoids and polyflavonoids
Molecular Formula C45H36O18
Prediction Swissadme 0.0
Inchi Key BYSRPHRKESMCPO-LQNPQWRQSA-N
Fcsp3 0.2
Logs -4.289
Rotatable Bond Count 4.0
Logd 1.68
Synonyms Cinnamtannin B1, Epicatechin(2b->7,4b->8)epicatechin(4b->8)epicatechin, Epicatechin-(2b->7,4b->8)-epicatechin-(4b->8)-epicatechin, Epicatechin-(2β->7,4β->8)-epicatechin-(4β->8)-epicatechin, Cinnamtannin b1, Cinnamtannin b-1, Cinnamtannin D-1
Compound Name Cinnamtannin B1
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 864.19
Formal Charge 0.0
Monoisotopic Mass 864.19
Hydrogen Bond Acceptor Count 18.0
Molecular Weight 864.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -7.458300142857147
Inchi InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37+,38-,39-,40-,41-,44-,45+/m1/s1
Smiles C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC5=C4[C@@H]6[C@H]([C@](O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
Nring 10.0
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent Biflavonoids and polyflavonoids

  • 1. Outgoing r'ship FOUND_IN to/from Alangium Premnifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Angelica Tarokoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Bombax Ceiba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Bragantia Wallichii (Plant) Rel Props:Source_db:npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Cinnamomum Cassia (Plant) Rel Props:Source_db:npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Cinnamomum Verum (Plant) Rel Props:Source_db:npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Cinnamomum Zeylanicum (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Delphinium Andersoni (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Diphasia Angolensis (Plant) Rel Props:Source_db:npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Epimedium Davidii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Erysimum Odoratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Frullania Tamarisci (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Galenia Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Globba Malaccensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Gnidia Lamprantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Heterotheca Inuloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Ilex Amara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Isodon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Knightia Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Leonurus Glaucescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Lepidium Draba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Maba Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Micromeria Pineolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Quercus Sessiliflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Salacia Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Saussurea Carthamoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Solanum Acaule (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Swertia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Vaccinium Macrocarpon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Vismia Jefensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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