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.

(4R,5S)-3,4,5-trihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)-5-(4-methylpent-3-enoyl)cyclopent-2-en-1-one

PubChem CID: 92466134

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

ℹ️ Click here to know more about the properties
Compound Synonyms DTXSID401318551, 981-03-3
Topological Polar Surface Area 112.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 27.0
Isotope Atom Count 0.0
Molecular Complexity 732.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (4R,5S)-3,4,5-trihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)-5-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
Prediction Hob 1.0
Xlogp 3.6
Molecular Formula C21H30O6
Prediction Swissadme 1.0
Inchi Key KXBNQEYVZSCSNH-RTWAWAEBSA-N
Fcsp3 0.5714285714285714
Logs -3.447
Rotatable Bond Count 8.0
Logd 2.398
Compound Name (4R,5S)-3,4,5-trihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)-5-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
Prediction Hob Swissadme 1.0
Exact Mass 378.204
Formal Charge 0.0
Monoisotopic Mass 378.204
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 378.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -3.9390830000000006
Inchi InChI=1S/C21H30O6/c1-12(2)7-8-16(23)21(27)19(25)17(15(22)11-14(5)6)18(24)20(21,26)10-9-13(3)4/h7,9,14,24,26-27H,8,10-11H2,1-6H3/t20-,21+/m1/s1
Smiles CC(C)CC(=O)C1=C([C@@]([C@@](C1=O)(C(=O)CC=C(C)C)O)(CC=C(C)C)O)O
Nring 1.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Alkanna Cappadocica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Atalantia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Buddleja Cordata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Crambe Tatarica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Diospyros Eriantha (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Fritillaria Ningguoensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Hoffmannia Strigillosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Millettia Erythrocalyx (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Ononis Vaginalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Pteris Semipinnata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Rapanea Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Salvia Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Scorzonera Pseudodivaricata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Syncarpia Hillii (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home