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(2S)-5,7-Dimethoxy-8-(2S-Hydroxy-3-Methyl-3-Butenyl)-3',4'-Methylenedioxyflavanone

PubChem CID: 10905721

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Compound Synonyms CHEBI:65796, (2S)-5,7-Dimethoxy-8-(2S-hydroxy-3-methyl-3-butenyl)-3',4'-methylenedioxyflavanone, (2S)-2-(1,3-benzodioxol-5-yl)-8-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]-5,7-dimethoxy-2,3-dihydro-4H-chromen-4-one, (2S)-2-(1,3-benzodioxol-5-yl)-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5,7-dimethoxy-2,3-dihydrochromen-4-one, (2S)-2-(1,3-benzodioxol-5-yl)-8-((2S)-2-hydroxy-3-methylbut-3-en-1-yl)-5,7-dimethoxy-2,3-dihydro-4H-chromen-4-one, (2S)-2-(1,3-benzodioxol-5-yl)-8-((2S)-2-hydroxy-3-methylbut-3-enyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one, CHEMBL509889, Q27134286
Topological Polar Surface Area 83.5
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 30.0
Isotope Atom Count 0.0
Molecular Complexity 637.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P47199
Iupac Name (2S)-2-(1,3-benzodioxol-5-yl)-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5,7-dimethoxy-2,3-dihydrochromen-4-one
Prediction Hob 1.0
Xlogp 3.5
Molecular Formula C23H24O7
Prediction Swissadme 1.0
Inchi Key HEQLSVWMTJXPGS-YJBOKZPZSA-N
Fcsp3 0.3478260869565217
Logs -5.119
Rotatable Bond Count 6.0
Logd 3.203
Compound Name (2S)-5,7-Dimethoxy-8-(2S-Hydroxy-3-Methyl-3-Butenyl)-3',4'-Methylenedioxyflavanone
Prediction Hob Swissadme 1.0
Exact Mass 412.152
Formal Charge 0.0
Monoisotopic Mass 412.152
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 412.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -4.527315600000001
Inchi InChI=1S/C23H24O7/c1-12(2)15(24)8-14-19(26-3)10-21(27-4)22-16(25)9-18(30-23(14)22)13-5-6-17-20(7-13)29-11-28-17/h5-7,10,15,18,24H,1,8-9,11H2,2-4H3/t15-,18-/m0/s1
Smiles CC(=C)[C@H](CC1=C2C(=C(C=C1OC)OC)C(=O)C[C@H](O2)C3=CC4=C(C=C3)OCO4)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

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  • 3. Outgoing r'ship FOUND_IN to/from Cardamine Pinnata (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Dahlia Pinnata (Plant) Rel Props:Reference:
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  • 8. Outgoing r'ship FOUND_IN to/from Hardwickia Pinnata (Plant) Rel Props:Reference:
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  • 10. Outgoing r'ship FOUND_IN to/from Kigelia Pinnata (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Munronia Pinnata (Plant) Rel Props:Reference:
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  • 13. Outgoing r'ship FOUND_IN to/from Pongamia Glabra (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Pongamia Pinnata (Plant) Rel Props:Source_db:npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Quamoclit Pinnata (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Ruta Pinnata (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Sapondius Pinnata (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Schkuhria Pinnata (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Spondias Pinnata (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Vitex Pinnata (Plant) Rel Props:Reference:
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