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[4a,5-Dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate

PubChem CID: 494583

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Compound Synonyms 8-O-Acetylharpagide, 97169-44-3, [4a,5-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate, b-D-Glucopyranoside,7-(acetyloxy)-1,4a,5,6,7,7a-hexahydro-4a,5-dihydroxy-7-methylcyclopenta[c]pyran-1-yl, [1S-(1a,4aa,5b,7a,7aa)]-, XDA16944, NCGC00385118-01, LS-14603, PD086963, [4a,5-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate, 1-(Hexopyranosyloxy)-4a,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl acetate, 4A,5-DIHYDROXY-7-METHYL-1-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-1H,5H,6H,7AH-CYCLOPENTA[C]PYRAN-7-YL ACETATE, NCGC00385118-01_C17H26O11_1-(Hexopyranosyloxy)-4a,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl acetate
Topological Polar Surface Area 175.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 28.0
Isotope Atom Count 0.0
Molecular Complexity 626.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name [4a,5-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate
Prediction Hob 0.0
Xlogp -2.7
Molecular Formula C17H26O11
Prediction Swissadme 0.0
Inchi Key CAFTUQNGDROXEZ-UHFFFAOYSA-N
Fcsp3 0.8235294117647058
Logs -0.863
Rotatable Bond Count 5.0
Logd -1.237
Compound Name [4a,5-Dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 406.148
Formal Charge 0.0
Monoisotopic Mass 406.148
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 406.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -0.33488080000000103
Inchi InChI=1S/C17H26O11/c1-7(19)28-16(2)5-9(20)17(24)3-4-25-15(13(16)17)27-14-12(23)11(22)10(21)8(6-18)26-14/h3-4,8-15,18,20-24H,5-6H2,1-2H3
Smiles CC(=O)OC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)C
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Ajuga Australis (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Ajuga Bracteosa (Plant) Rel Props:Reference:
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  • 4. Outgoing r'ship FOUND_IN to/from Ajuga Ciliata (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Ajuga Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Ajuga Forrestii (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Ajuga Genevensis (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Ajuga Integrifolia (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Ajuga Lupulina (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Ajuga Macrocarpa (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Ajuga Macrosperma (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Ajuga Nipponensis (Plant) Rel Props:Reference:
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  • 18. Outgoing r'ship FOUND_IN to/from Arnebia Decumbens (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Corbichonia Decumbens (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Corydalis Decumbens (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Urochloa Decumbens (Plant) Rel Props:Reference:
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