This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

[(3'S,4'R,6'R,11R,15R,17R)-3',4-dihydroxy-6'-methyl-2,9,13-trioxospiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-4'-yl] acetate

PubChem CID: 10026466

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 146.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 924.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name [(3'S,4'R,6'R,11R,15R,17R)-3',4-dihydroxy-6'-methyl-2,9,13-trioxospiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-4'-yl] acetate
Prediction Hob 1.0
Xlogp 0.3
Molecular Formula C22H20O10
Prediction Swissadme 0.0
Inchi Key DKQCCDMPFPKSEP-VQSJXVRMSA-N
Fcsp3 0.4545454545454545
Logs -3.313
Rotatable Bond Count 2.0
Logd 1.797
Compound Name [(3'S,4'R,6'R,11R,15R,17R)-3',4-dihydroxy-6'-methyl-2,9,13-trioxospiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-4'-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 444.106
Formal Charge 0.0
Monoisotopic Mass 444.106
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 444.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Esol -2.784680400000001
Inchi InChI=1S/C22H20O10/c1-8-6-13(29-9(2)23)21(28)22(31-8)17-16(20-12(32-22)7-14(25)30-20)18(26)10-4-3-5-11(24)15(10)19(17)27/h3-5,8,12-13,20-21,24,28H,6-7H2,1-2H3/t8-,12-,13-,20+,21+,22-/m1/s1
Smiles C[C@@H]1C[C@H]([C@@H]([C@@]2(O1)C3=C([C@@H]4[C@H](O2)CC(=O)O4)C(=O)C5=C(C3=O)C(=CC=C5)O)O)OC(=O)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aglaia Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Andropogon Nardus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Clibadium Pentaneuron (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Croton Californicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Croton Sparsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Culcitium Canescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Dendrobium Rotundatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Eriostemon Fitzgeraldii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Espeletia Marcana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Malva Crispa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Neoalsomitra Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Nolina Erumpens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Petasites Niveus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Piptolepis Leptospermoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Ratibida Latipalearis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Solanum Toxicarium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Weddellina Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home