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Germacr-1(10)-ene-5,8-dione

PubChem CID: 6441391

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Compound Synonyms Curdione, 13657-68-6, Germacr-1(10)-ene-5,8-dione, (3S,6E,10S)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione, (3S,6E,10S)-6,10-dimethyl-3-(propan-2-yl)cyclodec-6-ene-1,4-dione, (3S,10S,E)-3-isopropyl-6,10-dimethylcyclodec-6-ene-1,4-dione, MFCD28977990, Cyclodecene-1,4-dione, 6,10-dimethyl-3-(1-methylethyl)-, (3S-(3R*,6E,10R*))-, SCHEMBL3297349, CHEBI:81131, CHEBI:182403, HY-N0353, s9164, AKOS030526090, CCG-266841, 6-Cyclodecene-1,4-dione, 6,10-dimethyl-3-(1-methylethyl)-, (3S-(3R*,6E,10R*))-, AC-34184, AS-72874, C17493, Q15410914
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 34.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCCCCCC(C)CC1
Np Classifier Class Germacrane sesquiterpenoids
Deep Smiles C/C=CCC[C@H]C)C=O)C[C@H]C=O)C%10))CC)C
Heavy Atom Count 17.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CCCCCCC(O)CC1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 326.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (3S,6E,10S)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.7
Gsk 4 400 Rule True
Molecular Formula C15H24O2
Scaffold Graph Node Bond Level O=C1CC=CCCCC(=O)CC1
Prediction Swissadme 1.0
Inchi Key KDPFMRXIVDLQKX-NHFJXKHHSA-N
Silicos It Class Soluble
Fcsp3 0.7333333333333333
Logs -3.101
Rotatable Bond Count 1.0
Logd 2.884
Synonyms curdione
Esol Class Soluble
Functional Groups C/C=C(/C)C, CC(C)=O
Compound Name Germacr-1(10)-ene-5,8-dione
Prediction Hob Swissadme 1.0
Exact Mass 236.178
Formal Charge 0.0
Monoisotopic Mass 236.178
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 236.35
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 True
Esol -2.908901
Inchi InChI=1S/C15H24O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,10,12-13H,5,7-9H2,1-4H3/b11-6+/t12-,13-/m0/s1
Smiles C[C@H]1CC/C=C(/CC(=O)[C@@H](CC1=O)C(C)C)\C
Nring 1.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Adiantum Capillus-Veneris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Cheilocostus Speciosus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1281769
  • 3. Outgoing r'ship FOUND_IN to/from Curcuma Aeruginosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070105
  • 4. Outgoing r'ship FOUND_IN to/from Curcuma Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1680
  • 5. Outgoing r'ship FOUND_IN to/from Curcuma Aromatica (Plant) Rel Props:Reference:ISBN:9788172362140; ISBN:9788185042114
  • 6. Outgoing r'ship FOUND_IN to/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Curcuma Zanthorrhiza (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070105
  • 11. Outgoing r'ship FOUND_IN to/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Fraxinus Quadrangulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Goniothalamus Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1281769
  • 15. Outgoing r'ship FOUND_IN to/from Jacobaea Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Mentha Arvensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1417
  • 17. Outgoing r'ship FOUND_IN to/from Zingiber Zerumbet (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1281769
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