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Isofuranodiene

PubChem CID: 636458

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Compound Synonyms Isofuranodiene, Furanodiene, 57566-47-9, (5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan, Furanoelemene (furanodiene), 19912-61-9, 7E7DKT38LE, (5E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan, (5E,9E)-4,7,8,11-TETRAHYDRO-3,6,10-TRIMETHYLCYCLODECA(B)FURAN, CYCLODECA(B)FURAN, 4,7,8,11-TETRAHYDRO-3,6,10-TRIMETHYL-, (5E,9E)-, 3,6,10-Trimethyl-4,7,8,11-tetrahydro-cyclodeca[b]furan, (5E)-3,6,10-Trimethyl-4,7,8,11-tetrahydrocyclodeca(b)furan, (5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca(b)furan, Cyclodeca(b)furan, 4,7,8,11-tetrahydro-3,6,10-trimethyl-, (E,E)-, CHEMBL324514, SCHEMBL22491603, CHEBI:80824, (3Z,7Z)-3,7,11-Trimethyl-13-Oxabicyclo[8.3.0]Trideca-3,7,11,14-Tetraene, DTXSID201317240, GLXC-04874, AKOS040761885, FS-10038, C16959
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 13.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC2CCCC2CCC1
Np Classifier Class Germacrane sesquiterpenoids
Deep Smiles C/C=CCccC/C=C/CC%10)))/C)))occ5C
Heavy Atom Count 16.0
Classyfire Class Prenol lipids
Description Constituent of Curcuma zedoaria (zedoary)
Scaffold Graph Node Level C1CCCCC2OCCC2CCC1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 301.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a.
Iupac Name (5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan
Prediction Hob 1.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.7
Superclass Lipids and lipid-like molecules
Subclass Sesquiterpenoids
Gsk 4 400 Rule False
Molecular Formula C15H20O
Scaffold Graph Node Bond Level C1=CCc2ccoc2CC=CCC1
Prediction Swissadme 0.0
Inchi Key VMDXHYHOJPKFEK-IAVOFVOCSA-N
Silicos It Class Moderately soluble
Fcsp3 0.4666666666666667
Logs -5.112
Rotatable Bond Count 0.0
State Solid
Logd 4.388
Synonyms (5E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan, 3,6,10-Trimethyl-4,7,8,11-tetrahydro-cyclodeca[b]furan, Furanodiene, Furanoelemene (furanodiene), Isofuranodiene, (5E)-3,6,10-Trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan, furanodiene, furanodiene d, isofuranodiene
Esol Class Soluble
Functional Groups C/C=C(/C)C, coc
Compound Name Isofuranodiene
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 216.151
Formal Charge 0.0
Monoisotopic Mass 216.151
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 216.32
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 2.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -3.7308588
Inchi InChI=1S/C15H20O/c1-11-5-4-6-12(2)9-15-14(8-7-11)13(3)10-16-15/h6-7,10H,4-5,8-9H2,1-3H3/b11-7+,12-6+
Smiles C/C/1=C\CC2=C(C/C(=C/CC1)/C)OC=C2C
Nring 2.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 2.0
Egan Rule True
Taxonomy Direct Parent Germacrane sesquiterpenoids
Np Classifier Superclass Sesquiterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Actinidia Deliciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Cnidium Monieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Cnidium Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Commiphora Myrrha (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712264
  • 5. Outgoing r'ship FOUND_IN to/from Curcuma Amada (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.747271
  • 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 Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2017.1372314
  • 12. Outgoing r'ship FOUND_IN to/from Eugenia Uniflora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700664
  • 13. Outgoing r'ship FOUND_IN to/from Ficus Indica (Plant) Rel Props:Source_db:npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Hyssopus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1442753
  • 15. Outgoing r'ship FOUND_IN to/from Lepidium Apetalum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Lindera Pulcherrima (Plant) Rel Props:Reference:ISBN:9770972795006
  • 17. Outgoing r'ship FOUND_IN to/from Lophophora Williamsii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Momordica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Ophiopogon Intermedius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1442753
  • 21. Outgoing r'ship FOUND_IN to/from Porophyllum Ruderale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Sarcandra Glabra (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700114
  • 23. Outgoing r'ship FOUND_IN to/from Torilis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Traversia Baccharoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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