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(1S,2R,5R,6S,7R,8S,10R)-6-acetoxy-2-methoxy-4-oxopseudoguai-11(13)-en-12,8-olide

PubChem CID: 54669754

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Compound Synonyms CHEBI:69330, (1S,2R,5R,6S,7R,8S,10R)-6-acetoxy-2-methoxy-4-oxopseudoguai-11(13)-en-12,8-olide, CHEMBL1911133, DTXSID201105471, Q27137672, (3aR,4S,4aR,7R,7aS,8R,9aS)-7-methoxy-4a,8-dimethyl-3-methylidene-2,5-dioxododecahydroazuleno[6,5-b]furan-4-yl acetate, 1333396-72-7, Azuleno[6,5-b]furan-2,5-dione, 4-(acetyloxy)decahydro-7-methoxy-4a,8-dimethyl-3-methylene-, (3aR,4S,4aR,7R,7aS,8R,9aS)-
Topological Polar Surface Area 78.9
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 611.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name [(3aS,5R,5aS,6R,8aR,9S,9aR)-6-methoxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] acetate
Prediction Hob 1.0
Xlogp 1.5
Molecular Formula C18H24O6
Prediction Swissadme 1.0
Inchi Key IVGBVLQEASLHGO-REDUYKFESA-N
Fcsp3 0.7222222222222222
Logs -3.205
Rotatable Bond Count 3.0
Logd 1.594
Compound Name (1S,2R,5R,6S,7R,8S,10R)-6-acetoxy-2-methoxy-4-oxopseudoguai-11(13)-en-12,8-olide
Prediction Hob Swissadme 1.0
Exact Mass 336.157
Formal Charge 0.0
Monoisotopic Mass 336.157
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 336.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -2.678880800000001
Inchi InChI=1S/C18H24O6/c1-8-6-11-14(9(2)17(21)24-11)16(23-10(3)19)18(4)13(20)7-12(22-5)15(8)18/h8,11-12,14-16H,2,6-7H2,1,3-5H3/t8-,11+,12-,14-,15-,16+,18-/m1/s1
Smiles C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1[C@@H](CC3=O)OC)C)OC(=O)C)C(=C)C(=O)O2
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Fritillaria Hupehensis (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Inula Britannica (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Inula Cappa (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Inula Cuspidata (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Inula Eupatorioides (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Inula Falconeri (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Inula Grandis (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Inula Grantioides (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Inula Helenium (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Inula Hupehensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Inula Japonica (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Inula Magnifica (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Inula Nervosa (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Inula Obtusifolia (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Inula Racemosa (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Inula Rhizocephala (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Inula Royleana (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Inula Salsoloides (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Inula Thapsoides (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Trixis Inula (Plant) Rel Props:Reference:
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