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Cinchonain I A

PubChem CID: 44575965

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Compound Synonyms cinchonain I a, (1R,8R,9R)-1,9-bis(3,4-dihydroxyphenyl)-6,8-dihydroxy-1,2,7,8,9,10-hexahydrobenzo(f)chromen-3-one, (1R,8R,9R)-1,9-bis(3,4-dihydroxyphenyl)-6,8-dihydroxy-1,2,7,8,9,10-hexahydrobenzo[f]chromen-3-one, CHEMBL491580
Topological Polar Surface Area 148.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 717.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (1R,8R,9R)-1,9-bis(3,4-dihydroxyphenyl)-6,8-dihydroxy-1,2,7,8,9,10-hexahydrobenzo[f]chromen-3-one
Prediction Hob 0.0
Xlogp 2.7
Molecular Formula C25H22O8
Prediction Swissadme 0.0
Inchi Key DKTDHUGOEJFFSN-PJIJBLCYSA-N
Fcsp3 0.24
Logs -4.369
Rotatable Bond Count 2.0
Logd 1.486
Compound Name Cinchonain I A
Prediction Hob Swissadme 0.0
Exact Mass 450.131
Formal Charge 0.0
Monoisotopic Mass 450.131
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 450.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -4.630582963636365
Inchi InChI=1S/C25H22O8/c26-17-3-1-11(5-21(17)30)13-7-16-15(8-19(13)28)20(29)10-23-25(16)14(9-24(32)33-23)12-2-4-18(27)22(31)6-12/h1-6,10,13-14,19,26-31H,7-9H2/t13-,14-,19-/m1/s1
Smiles C1[C@@H]([C@@H](CC2=C1C3=C(C=C2O)OC(=O)C[C@@H]3C4=CC(=C(C=C4)O)O)O)C5=CC(=C(C=C5)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aesculus Glabra (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Angelica Glabra (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Annona Glabra (Plant) Rel Props:Reference:
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  • 29. Outgoing r'ship FOUND_IN to/from Smilax China (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Smilax Elegans (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Smilax Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Smilax Lancaefolia (Plant) Rel Props:Reference:
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  • 44. Outgoing r'ship FOUND_IN to/from Waldheimia Glabra (Plant) Rel Props:Reference:
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