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Amaroswerin

PubChem CID: 45359883

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Compound Synonyms Amaroswerin, 21233-18-1, [(2S,3R,4S,5S,6R)-2-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate, 1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-4,4a,5,6-tetrahydro-4a-hydroxy-6-[[2-O-[(3,3',5-trihydroxy[1,1'-biphenyl]-2-yl)carbonyl]-beta-D-glucopyranosyl]oxy]-, (4aR,5R,6S)-, ((2S,3R,4S,5S,6R)-2-(((3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano(3,4-c)pyran-3-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl) 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate, CHEBI:81152, HY-N9337, DA-50381, CS-0159478, C17519, Q27155107
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 222.0
Hydrogen Bond Donor Count 7.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCCC2CC(CC3CCCCC3CC(C)C3CCCCC3C3CCCCC3)CCC12
Np Classifier Class Secoiridoid monoterpenoids
Deep Smiles OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6C=C)))O)CCOC6=O)))))))))))[C@@H][C@H][C@@H]6O))O))OC=O)ccO)cccc6cccccc6)O))))))))O
Heavy Atom Count 43.0
Classyfire Class Benzene and substituted derivatives
Scaffold Graph Node Level OC1OCCC2CC(OC3OCCCC3OC(O)C3CCCCC3C3CCCCC3)OCC21
Classyfire Subclass Biphenyls and derivatives
Isotope Atom Count 0.0
Molecular Complexity 1070.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name [(2S,3R,4S,5S,6R)-2-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Benzenoids
Xlogp 1.3
Gsk 4 400 Rule False
Molecular Formula C29H30O14
Scaffold Graph Node Bond Level O=C1OCCC2CC(OC3OCCCC3OC(=O)c3ccccc3-c3ccccc3)OC=C12
Prediction Swissadme 0.0
Inchi Key UZYZCCWBBBCDAD-WCYQFIIKSA-N
Silicos It Class Soluble
Fcsp3 0.3793103448275862
Logs -3.236
Rotatable Bond Count 8.0
Logd 1.064
Synonyms amaroswerin
Esol Class Moderately soluble
Functional Groups C=CC, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, cC(=O)OC, cO
Compound Name Amaroswerin
Prediction Hob Swissadme 0.0
Exact Mass 602.164
Formal Charge 0.0
Monoisotopic Mass 602.164
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 602.5
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -4.098490627906978
Inchi InChI=1S/C29H30O14/c1-2-17-27(40-12-18-25(36)39-7-6-29(17,18)38)43-28-24(23(35)22(34)20(11-30)41-28)42-26(37)21-16(9-15(32)10-19(21)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,17,20,22-24,27-28,30-35,38H,1,6-7,11H2/t17-,20+,22+,23-,24+,27-,28-,29+/m0/s1
Smiles C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O)C5=CC(=CC=C5)O
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Monoterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Abies Pinsapo (Plant) Rel Props:Source_db:npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Aglaia Argentea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Alstonia Spatulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Antirrhinum Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Araucaria Araucana (Plant) Rel Props:Source_db:npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Artemisia Campestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Calophyllum Apetalum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Consolida Oliveriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Drypetes Molunduana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Erythrina Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Euphorbia Makinoi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Gentiana Manshurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Gentiana Rigescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Gentiana Scabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Gentiana Triflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Lophozia Barbata (Plant) Rel Props:Source_db:npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Monnina Emarginata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Nitraria Tangutorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Podocarpus Hallii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Polygala Fallax (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Pyrus Calleryana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Sphenoclea Zeylanica (Plant) Rel Props:Source_db:npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Strychnos Aculeata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Swertia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Swertia Chirayita (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145
  • 26. Outgoing r'ship FOUND_IN to/from Swertia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Swertia Pseudochinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Wettsteinia Inversa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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