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Burchellin

PubChem CID: 100199

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Compound Synonyms Burchellin, 3a-Epiburchellin, 38276-59-4, 155551-61-4, 2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one, NSC 370991, DTXSID20959203, FGA55161, HCA45799, NBA27659, NSC370991, NSC-370991, NS00067926, G89109, (3aS)-2-(1,3-Benzodioxol-5-yl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one, 2-(2H-1,3-BENZODIOXOL-5-YL)-5-METHOXY-3-METHYL-3A-(PROP-2-EN-1-YL)-2,3-DIHYDRO-1-BENZOFURAN-6-ONE, 2-(2H-1,3-Benzodioxol-5-yl)-5-methoxy-3-methyl-3a-(prop-2-en-1-yl)-3,3a-dihydro-1-benzofuran-6(2H)-one, 6(2H)-Benzofuranone, 2-(1,3-benzodioxol-5-yl)-3,3a-dihydro-5-methoxy-3-methyl-3a-(2-propenyl)-, (2S-(2alpha,3beta,3abeta))-
Prediction Swissadme 1.0
Topological Polar Surface Area 54.0
Hydrogen Bond Donor Count 0.0
Inchi Key SOLJFAQVSWXZEQ-UHFFFAOYSA-N
Fcsp3 0.35
Rotatable Bond Count 4.0
Heavy Atom Count 25.0
Compound Name Burchellin
Prediction Hob Swissadme 1.0
Exact Mass 340.131
Formal Charge 0.0
Monoisotopic Mass 340.131
Isotope Atom Count 0.0
Molecular Complexity 636.0
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 340.4
Database Name cmaup_ingredients;npass_chem_all;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 0.0
Iupac Name 2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Prediction Hob 1.0
Esol -4.251625
Inchi InChI=1S/C20H20O5/c1-4-7-20-10-17(22-3)14(21)9-18(20)25-19(12(20)2)13-5-6-15-16(8-13)24-11-23-15/h4-6,8-10,12,19H,1,7,11H2,2-3H3
Smiles CC1C(OC2=CC(=O)C(=CC12CC=C)OC)C3=CC4=C(C=C3)OCO4
Xlogp 3.8
Defined Bond Stereocenter Count 0.0
Molecular Formula C20H20O5

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  • 45. Outgoing r'ship FOUND_IN to/from Piper Kadsura (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 46. Outgoing r'ship FOUND_IN to/from Piper Lanceifolium (Plant) Rel Props:Reference:
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  • 57. Outgoing r'ship FOUND_IN to/from Piper Polysyphorum (Plant) Rel Props:Reference:
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  • 61. Outgoing r'ship FOUND_IN to/from Piper Sanctum (Plant) Rel Props:Reference:
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  • 71. Outgoing r'ship FOUND_IN to/from Piper Trioicum (Plant) Rel Props:Reference:
  • 72. Outgoing r'ship FOUND_IN to/from Piper Tuberculatum (Plant) Rel Props:Reference:
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