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Humulene epoxide

PubChem CID: 5352470

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Compound Synonyms Humulene epoxide, Humulene-6,7-epoxide, .alpha.-humulene epoxide I, RKQDKXOBRXTSFS-PIHCAMFYSA-N
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 12.5
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC2CC2CCCC1
Np Classifier Class Humulane sesquiterpenoids
Deep Smiles C/C=CCCCC)OC3CC/C=C/C%12)))C)C
Heavy Atom Count 16.0
Classyfire Class Epoxides
Scaffold Graph Node Level C1CCCCC2OC2CCCC1
Isotope Atom Count 0.0
Molecular Complexity 324.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (4E,7E)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 3.9
Gsk 4 400 Rule False
Molecular Formula C15H24O
Scaffold Graph Node Bond Level C1=CCCC2OC2CCC=CC1
Prediction Swissadme 0.0
Inchi Key RKQDKXOBRXTSFS-PIHCAMFYSA-N
Silicos It Class Soluble
Fcsp3 0.7333333333333333
Logs -5.256
Rotatable Bond Count 0.0
Logd 4.336
Synonyms humulene epoxide, humulene epoxide*, humulene epoxideh, humulene-epoxide, humulenepoxide, humullene epoxide
Esol Class Soluble
Functional Groups C/C=C(/C)C, C/C=C/C, CC1OC1(C)C
Compound Name Humulene epoxide
Prediction Hob Swissadme 0.0
Exact Mass 220.183
Formal Charge 0.0
Monoisotopic Mass 220.183
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 220.35
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 2.0
Lipinski Rule Of 5 True
Esol -3.6695072
Inchi InChI=1S/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+
Smiles C/C/1=C\CCC2(C(O2)CC(/C=C/C1)(C)C)C
Nring 2.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 2.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids

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  • 48. Outgoing r'ship FOUND_IN to/from Vincetoxicum Glaucescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 49. Outgoing r'ship FOUND_IN to/from Vincetoxicum Stauntonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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