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Daphnodorin C

PubChem CID: 72428

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Compound Synonyms Daphnodorin C, 95733-04-3, (2S,2'S,8'S)-4,5',6-trihydroxy-2',8'-bis(4-hydroxyphenyl)spiro[1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one, Sprio(benzofuran-2(3H),9'(8'H)-(2H)furo(2,3-h)(1)benzopyran)-3-one, 3',4'-dihydro-4,5',6-trihydroxy-2',8'-bis(4-hydroxyphenyl)-, (8'S-cis)-, (2S,2'S,8'S)-4,5',6-trihydroxy-2',8'-bis(4-hydroxyphenyl)spiro(1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro(2,3-h)chromene)-3-one, SCHEMBL1229248, CHEMBL2273053, DTXSID60914831, (2S,8S,9S)-4',5,6'-trihydroxy-2,8-bis(4-hydroxyphenyl)spiro[2,3,4,8-tetrahydrofuro[2,3-h]chromene-9,2'-benzofuran]-3'-one, [3',4'-Dihydro-4,5',6-trihydroxy-2',8'-bis(4-hydroxyphenyl)spiro[benzofuran-2(3H),9'(8'H)-[2H]furo[2,3-h][1]benzopyran-3-one, (8'-S-cis), 4,5',6-Trihydroxy-2',8'-bis(4-hydroxyphenyl)-3',4'-dihydro-2'H,3H,8'H-spiro[1-benzofuran-2,9'-furo[2,3-h][1]benzopyran]-3-one
Topological Polar Surface Area 146.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 39.0
Isotope Atom Count 0.0
Molecular Complexity 914.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (2S,2'S,8'S)-4,5',6-trihydroxy-2',8'-bis(4-hydroxyphenyl)spiro[1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one
Prediction Hob 0.0
Xlogp 4.9
Molecular Formula C30H22O9
Prediction Swissadme 0.0
Inchi Key ISQNBCHHDNWNEQ-TVNVSJRUSA-N
Fcsp3 0.1666666666666666
Logs -4.358
Rotatable Bond Count 2.0
Logd 3.524
Compound Name Daphnodorin C
Prediction Hob Swissadme 0.0
Exact Mass 526.126
Formal Charge 0.0
Monoisotopic Mass 526.126
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 526.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -6.533566015384618
Inchi InChI=1S/C30H22O9/c31-16-5-1-14(2-6-16)22-10-9-19-20(34)13-24-26(27(19)37-22)30(29(38-24)15-3-7-17(32)8-4-15)28(36)25-21(35)11-18(33)12-23(25)39-30/h1-8,11-13,22,29,31-35H,9-10H2/t22-,29-,30+/m0/s1
Smiles C1CC2=C(C3=C(C=C2O)O[C@H]([C@]34C(=O)C5=C(C=C(C=C5O4)O)O)C6=CC=C(C=C6)O)O[C@@H]1C7=CC=C(C=C7)O
Nring 7.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acer Caudatifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Aconitum Heterophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Astragalus Sinicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Baccharis Macraei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Chrysanthemum Leptophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Cynoglossum Formosanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Daphne Odora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Eugenia Sandwicensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Lindera Glauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Marshallia Graminifolia (Plant) Rel Props:Source_db:npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Mikania Goyazensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Oxytropis Ochrocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Rumohra Adiantiformis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Salacia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Serratula Strangulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Solanum Aculeatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Vernonia Megapotamica (Plant) Rel Props:Source_db:npass_chem_all
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