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1-Epi-castalagin

PubChem CID: 12302512

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Compound Synonyms Vescalagin, (1R,2R,20R,42S,46S)-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, UNII-BZ58QSX2MQ, CE78QAZ4U2, NSC-297812, 1-EPI-CASTALAGIN, CHEMBL451228, SCHEMBL18779101, 36001-47-5, 32H-29,5,9-(EPOXYETHANYLYLIDYNE)-1,30-METHANO-14H,16H-DIBENZO(H,O)DIBENZO(7,8:9,10)(1,5)DIOXACYCLOUNDECINO(3,2-B)(1,6)DIOXACYCLOHEPTADECIN-14,18,27,32,35-PENTONE, 15A,28A,29,30-TETRAHYDRO-2,3,4,6,7,8,10,11,12,20,21,22,23,24,25,33-HEXADECAHYDROXY-, STEREOISOMER, STEREOISOMER OF 15A,28A,29,30-TETRAHYDRO-2,3,4,6,7,8,10,11,12,20,21,22,23,24,25,33-HEXADECAHYDROXY-32H-29,5,9-(EPOXYETHANYLYLIDYNE)-1,30-METHANO-14H,16H-DIBENZO(H,O)DIBENZO(7,8:9,10)(1,5)DIOXACYCLOUNDECINO(3,2-B)(1,6)DIOXACYCLOHEPTADECIN-14,18,27,32,35-PENTONE
Topological Polar Surface Area 455.0
Hydrogen Bond Donor Count 16.0
Heavy Atom Count 67.0
Isotope Atom Count 0.0
Molecular Complexity 1960.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (1R,2R,20R,42S,46S)-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
Xlogp 0.9
Molecular Formula C41H26O26
Prediction Swissadme 0.0
Inchi Key UDYKDZHZAKSYCO-CIBWSTISSA-N
Fcsp3 0.1463414634146341
Logs -4.383
Rotatable Bond Count 0.0
Logd 0.687
Compound Name 1-Epi-castalagin
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
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/t11-,31+,34-,35+,36+/m1/s1
Smiles C1[C@@H]2[C@H]([C@H]3[C@@H]4[C@H](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

  • 1. Outgoing r'ship FOUND_IN to/from Achillea Arabica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Argyranthemum Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Schimperi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Atylosia Trinervia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Elephantopus Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Euphorbia Polygonifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Euryops Algoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Gomortega Keule (Plant) Rel Props:Source_db:npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Hakea Amplexicaulis (Plant) Rel Props:Source_db:npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Iris Ensata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Litsea Pungens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Meliosma Lanceolata (Plant) Rel Props:Source_db:npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Nuphar Lutea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Petasites Georgicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Phoenix Loureiroi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Picea Mariana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Quercus Robur (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Salvia Parryi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Thalictrum Longistylum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Turpinia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Viburnum Urceolatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Viguiera Oblongifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Xyris Pterygoblephara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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