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Vitexdoin A

PubChem CID: 44478946

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Compound Synonyms VITEXDOIN A, 1186021-77-1, CHEMBL1079287, (3R,4S)-6,7-dihydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-3,4-dihydronaphthalene-2-carbaldehyde, HY-N1080, AKOS040762497, DA-68611, CS-0016367, F92941
Topological Polar Surface Area 107.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 25.0
Isotope Atom Count 0.0
Molecular Complexity 506.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (3R,4S)-6,7-dihydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-3,4-dihydronaphthalene-2-carbaldehyde
Prediction Hob 1.0
Xlogp 1.7
Molecular Formula C19H18O6
Prediction Swissadme 0.0
Inchi Key PNRPRUVCFFHMMC-LIRRHRJNSA-N
Fcsp3 0.2105263157894736
Logs -3.994
Rotatable Bond Count 4.0
Logd 2.092
Compound Name Vitexdoin A
Prediction Hob Swissadme 0.0
Exact Mass 342.11
Formal Charge 0.0
Monoisotopic Mass 342.11
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 342.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -3.0932513999999998
Inchi InChI=1S/C19H18O6/c1-25-18-6-10(2-3-15(18)22)19-13-7-17(24)16(23)5-11(13)4-12(8-20)14(19)9-21/h2-8,14,19,21-24H,9H2,1H3/t14-,19-/m0/s1
Smiles COC1=C(C=CC(=C1)[C@@H]2[C@H](C(=CC3=CC(=C(C=C23)O)O)C=O)CO)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acer Negundo (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Vitex Altissima (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Vitex Glabrata (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Vitex Leucoxylon (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Vitex Limonifolia (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Vitex Lucens (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Vitex Madiensis (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Vitex Megapotamica (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Vitex Paniculata (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Vitex Peduncularis (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Vitex Pinnata (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Vitex Quinata (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Vitex Rotundifolia (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Vitex Trifolia (Plant) Rel Props:Reference:
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