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Pteroside A

PubChem CID: 169727

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Compound Synonyms Pteroside A, 35910-15-7, PTEROSINA, (2S)-2-(hydroxymethyl)-2,5,7-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3H-inden-1-one, (S)-6-(2-(beta-D-Glucopyranosyloxy)ethyl)-2,3-dihydro-3-hydroxy-2,5,7-trimethyl-1H-inden-1-one, 1H-Inden-1-one, 6-(2-(beta-D-glucopyranosyloxy)ethyl)-2,3-dihydro-3-hydroxy-2,5,7-trimethyl-, (S)-, (2S)-2-(hydroxymethyl)-2,5,7-trimethyl-6-(2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyethyl)-3H-inden-1-one, (2S)-Pteroside A, DTXSID00957328, CHEBI:176016, HY-N7960, AKOS040735009, 2-[2-(Hydroxymethyl)-2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl]ethyl hexopyranoside
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 137.0
Hydrogen Bond Donor Count 5.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCC2CCC(CCCC3CCCCC3)CC12
Np Classifier Class Illudalane sesquiterpenoids
Deep Smiles OC[C@H]O[C@@H]OCCccC)cccc6C))C=O)[C@]C5)C)CO))))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 29.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level OC1CCC2CCC(CCOC3CCCCO3)CC12
Classyfire Subclass Carbohydrates and carbohydrate conjugates
Isotope Atom Count 0.0
Molecular Complexity 585.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (2S)-2-(hydroxymethyl)-2,5,7-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3H-inden-1-one
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 0.6
Gsk 4 400 Rule False
Molecular Formula C21H30O8
Scaffold Graph Node Bond Level O=C1CCc2ccc(CCOC3CCCCO3)cc21
Prediction Swissadme 0.0
Inchi Key UTBLUTBCAVVCIO-HPCBLLCTSA-N
Silicos It Class Soluble
Fcsp3 0.6666666666666666
Logs -4.116
Rotatable Bond Count 6.0
Logd 1.732
Synonyms pteroside a
Esol Class Soluble
Functional Groups CO, CO[C@@H](C)OC, cC(C)=O
Compound Name Pteroside A
Prediction Hob Swissadme 0.0
Exact Mass 410.194
Formal Charge 0.0
Monoisotopic Mass 410.194
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 410.5
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -2.545174048275862
Inchi InChI=1S/C21H30O8/c1-10-6-12-7-21(3,9-23)19(27)15(12)11(2)13(10)4-5-28-20-18(26)17(25)16(24)14(8-22)29-20/h6,14,16-18,20,22-26H,4-5,7-9H2,1-3H3/t14-,16-,17+,18-,20-,21+/m1/s1
Smiles CC1=CC2=C(C(=C1CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)C(=O)[C@](C2)(C)CO
Nring 4.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Sesquiterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Artemisia Lactiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Attalea Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Catalpa Ovata (Plant) Rel Props:Source_db:npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Citrus Hassaku (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Coutarea Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Crepidiastrum Sonchifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Dipsacus Asper (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Duguetia Calycina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Eriostemon Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Garcinia Pyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Greenwayodendron Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Hymenothrix Wislizenii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Jacaranda Chelonia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Ophryosporus Floribundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Payena Lucida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Phalaris Canariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Plumbagella Micrantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Pteridium Aquilinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Rivina Humilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Samadera Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Tanacetum Parthenifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Uncaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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