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2'-O-Methylphaseollinisoflavan

PubChem CID: 15391342

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Compound Synonyms 2'-O-Methylphaseollinisoflavan, (3R)-5'-methoxy-2',2'-dimethyl-3,4-dihydro-2H,2'H-[3,6'-bi-1-benzopyran]-7-ol, CHEBI:85117, Q27158339, (3R)-3-(5-Methoxy-2,2-dimethylchromen-6-yl)-3,4-dihydro-2H-chromen-7-ol
Topological Polar Surface Area 47.9
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 25.0
Isotope Atom Count 0.0
Molecular Complexity 502.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (3R)-3-(5-methoxy-2,2-dimethylchromen-6-yl)-3,4-dihydro-2H-chromen-7-ol
Prediction Hob 1.0
Xlogp 4.2
Molecular Formula C21H22O4
Prediction Swissadme 1.0
Inchi Key CSEWDTXNCZLZIW-AWEZNQCLSA-N
Fcsp3 0.3333333333333333
Logs -4.113
Rotatable Bond Count 2.0
Logd 4.489
Compound Name 2'-O-Methylphaseollinisoflavan
Prediction Hob Swissadme 1.0
Exact Mass 338.152
Formal Charge 0.0
Monoisotopic Mass 338.152
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 338.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -4.813598600000001
Inchi InChI=1S/C21H22O4/c1-21(2)9-8-17-18(25-21)7-6-16(20(17)23-3)14-10-13-4-5-15(22)11-19(13)24-12-14/h4-9,11,14,22H,10,12H2,1-3H3/t14-/m0/s1
Smiles CC1(C=CC2=C(O1)C=CC(=C2OC)[C@H]3CC4=C(C=C(C=C4)O)OC3)C
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Barringtonia Asiatica (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Berberis Asiatica (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Buddleja Asiatica (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Chomelia Asiatica (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Colubrina Asiatica (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Gmelina Asiatica (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Grewia Asiatica (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Leea Asiatica (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Malus Asiatica (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Plantago Asiatica (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Striga Asiatica (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Tarenna Asiatica (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Tetracera Asiatica (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Toddalia Asiatica (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Torenia Asiatica (Plant) Rel Props:Reference:
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