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3,6,9-Trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

PubChem CID: 4426320

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Compound Synonyms 74299-48-2, 3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one, 3,6,9-trimethylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one, Azuleno[4,5-b]furan-2(3H)-one, decahydro-3,6,9-tris(methylene)-,(3aS,6aR,9aR,9bS)-, 16836-47-8, (-)-Dehydrocostus lactone, Epiligulyl oxide, Dehydro-alpha-curcumene, (Rac)-Dehydrocostus Lactone, SCHEMBL936050, CHEMBL1939730, CHEBI:181589, NETSQGRTUNRXEO-UHFFFAOYSA-N, AKOS015894380, AS-73882, CS-0503767, A827324, 3,6,9-TRIMETHYLIDENE-DODECAHYDROAZULENO[4,5-B]FURAN-2-ONE, 3,6,9-TRIMETHYLIDENE-OCTAHYDROAZULENO[4,5-B]FURAN-2-ONE, 3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]uran-2-one
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 17.0
Description Dehydrocostus lactone, also known as dehydro-alpha-curcumene, belongs to guaianolides and derivatives class of compounds. Those are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. Dehydrocostus lactone is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Dehydrocostus lactone can be found in burdock and sweet bay, which makes dehydrocostus lactone a potential biomarker for the consumption of these food products.
Isotope Atom Count 0.0
Molecular Complexity 432.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P03372
Iupac Name 3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
Prediction Hob 1.0
Class Prenol lipids
Xlogp 2.6
Superclass Lipids and lipid-like molecules
Subclass Terpene lactones
Molecular Formula C15H18O2
Prediction Swissadme 0.0
Inchi Key NETSQGRTUNRXEO-UHFFFAOYSA-N
Fcsp3 0.5333333333333333
Logs -3.506
Rotatable Bond Count 0.0
Logd 2.537
Synonyms dehydro-Alpha-Curcumene, dehydro-a-Curcumene, dehydro-α-curcumene
Compound Name 3,6,9-Trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 230.131
Formal Charge 0.0
Monoisotopic Mass 230.131
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 230.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic heteropolycyclic compounds
Esol -2.9185033999999996
Inchi InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2
Smiles C=C1CCC2C(C3C1CCC3=C)OC(=O)C2=C
Nring 3.0
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent Guaianolides and derivatives

  • 1. Outgoing r'ship FOUND_IN to/from Abies Nobilis (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Acrisione Denticulata (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Aloe Nobilis (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Anthemis Nobilis (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Arctium Lappa (Plant) Rel Props:Source_db:fooddb_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Arnebia Nobilis (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Artocarpus Nobilis (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Citrus Nobilis (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Dolomiaea Souliei (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Ilex Denticulata (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Ixeris Denticulata (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Laurus Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Macaranga Denticulata (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Primula Denticulata (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Sausserea Lappa (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Saussurea Lappa (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Ventilago Denticulata (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Vepris Nobilis (Plant) Rel Props:Reference:
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