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(2S)-2-[3-[(E)-2-[(2S,3R,4S)-5-carboxy-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium-1-yl]propanoate

PubChem CID: 76335387

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Compound Synonyms CHEMBL3092662
Topological Polar Surface Area 190.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 36.0
Isotope Atom Count 0.0
Molecular Complexity 855.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id n.a.
Iupac Name (2S)-2-[3-[(E)-2-[(2S,3R,4S)-5-carboxy-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium-1-yl]propanoate
Prediction Hob 0.0
Xlogp 0.7
Molecular Formula C24H29NO11
Prediction Swissadme 0.0
Inchi Key NAPHCTLCUKYBIG-KMRSAXKXSA-N
Fcsp3 0.4583333333333333
Logs -0.972
Rotatable Bond Count 8.0
Logd -1.005
Compound Name (2S)-2-[3-[(E)-2-[(2S,3R,4S)-5-carboxy-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium-1-yl]propanoate
Prediction Hob Swissadme 0.0
Exact Mass 507.174
Formal Charge 0.0
Monoisotopic Mass 507.174
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 507.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 1.0
Esol -3.1457837333333347
Inchi InChI=1S/C24H29NO11/c1-3-14-15(7-6-13-5-4-8-25(9-13)12(2)21(30)31)16(22(32)33)11-34-23(14)36-24-20(29)19(28)18(27)17(10-26)35-24/h3-9,11-12,14-15,17-20,23-24,26-29H,1,10H2,2H3,(H-,30,31,32,33)/b7-6+/t12-,14+,15-,17+,18+,19-,20+,23-,24-/m0/s1
Smiles C[C@@H](C(=O)[O-])[N+]1=CC=CC(=C1)/C=C/[C@H]2[C@H]([C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C
Nring 3.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Aulacocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Anemone Flaccida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Ardisia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Aspidosperma Subincanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Cryptocarya Aschersoniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Eupatorium Argentinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Guatteria Boliviana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Juniperus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Peritassa Compta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Psiadia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Rheedia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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