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Sarcaglaboside E

PubChem CID: 11526742

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Compound Synonyms SARCAGLABOSIDE E, (5Z,9E,11aS)-6-(((2R,3R,4S,5S,6R)-6-(((2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxymethyl)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)-3,10-dimethyl-7,8,11,11a-tetrahydro-4H-cyclodeca(b)furan-2-one, (5Z,9E,11aS)-6-[[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,10-dimethyl-7,8,11,11a-tetrahydro-4H-cyclodeca[b]furan-2-one, CHEMBL475673, 882652-81-5
Topological Polar Surface Area 185.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 38.0
Isotope Atom Count 0.0
Molecular Complexity 960.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id n.a.
Iupac Name (5Z,9E,11aS)-6-[[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,10-dimethyl-7,8,11,11a-tetrahydro-4H-cyclodeca[b]furan-2-one
Prediction Hob 0.0
Xlogp -2.1
Molecular Formula C26H38O12
Prediction Swissadme 0.0
Inchi Key NWJVERSQVLPTOS-FSONPFIFSA-N
Fcsp3 0.7307692307692307
Logs -2.604
Rotatable Bond Count 7.0
Logd 0.22
Compound Name Sarcaglaboside E
Prediction Hob Swissadme 0.0
Exact Mass 542.236
Formal Charge 0.0
Monoisotopic Mass 542.236
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 542.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 2.0
Esol -1.412683600000003
Inchi InChI=1S/C26H38O12/c1-13-4-3-5-15(6-7-16-14(2)23(32)37-17(16)8-13)9-34-24-21(30)20(29)19(28)18(38-24)10-35-25-22(31)26(33,11-27)12-36-25/h4,6,17-22,24-25,27-31,33H,3,5,7-12H2,1-2H3/b13-4+,15-6-/t17-,18+,19+,20-,21+,22-,24+,25+,26+/m0/s1
Smiles C/C/1=C\CC/C(=C/CC2=C(C(=O)O[C@H]2C1)C)/CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 2.0

  • 1. Outgoing r'ship FOUND_IN to/from Aesculus Glabra (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Angelica Glabra (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Annona Glabra (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Begonia Glabra (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Boswellia Glabra (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Bougainvillea Glabra (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Dioscorea Glabra (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Goupia Glabra (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Herniaria Glabra (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Hopea Glabra (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Horsfieldia Glabra (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Hypochoeris Glabra (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Indigofera Glabra (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Malpighia Glabra (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Mussaenda Glabra (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Persicaria Glabra (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Pongamia Glabra (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Sarcandra Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Scutellaria Glabra (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Smilax Glabra (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Stephania Glabra (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Ulmus Glabra (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Waldheimia Glabra (Plant) Rel Props:Reference:
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