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alpha-Cyperone

PubChem CID: 6452086

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Compound Synonyms alpha-Cyperone, 473-08-5, Eudesma-4,11-dien-3-one, (+)-a-Cyperone, (4aS,7R)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one, (+)-alpha-Cyperone, ZL24SG1C2D, (4aS-cis)-4,4a,5,6,7,8-Hexahydro-1,4a-dimethyl-7-(1-methylethenyl)-2(3H)-naphthalenone, 2(3H)-Naphthalenone,4,4a,5,6,7,8-hexahydro-1,4a-dimethyl-7-(1-methylethenyl)-, (4aS,7R)-, .alpha.-Cyperone, alpha Cyperone, (4aS,7R)-1,4a-Dimethyl-7-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one, UNII-ZL24SG1C2D, MFCD09839027, alpha-Cyperone (Standard), -Cyperone, (+)--Cyperone, SCHEMBL8170833, CHEMBL1939885, HY-N0710R, DTXSID60197086, HY-N0710, s9236, AKOS015916225, CCG-266713, CS-5967, FC65757, 2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-1,4a-dimethyl-7-(1-methylethenyl)-, (4aS-cis)-, AC-34878, AS-74261, C17090, (4aS,7R)-1,4a-dimethyl-7-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one, (4AS,7R)-1,4A-DIMETHYL-7-(PROP-1-EN-2-YL)-3,4,5,6,7,8-HEXAHYDRONAPHTHALEN-2-ONE
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CCCCC2C1
Np Classifier Class Eudesmane sesquiterpenoids
Deep Smiles CC=C)[C@@H]CC[C@@]C=CC)C=O)CC6))))C6))C
Heavy Atom Count 16.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CCC2CCCCC2C1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 375.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P03372, Q96D31, Q8NER1
Iupac Name (4aS,7R)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.8
Gsk 4 400 Rule False
Molecular Formula C15H22O
Scaffold Graph Node Bond Level O=C1C=C2CCCCC2CC1
Prediction Swissadme 0.0
Inchi Key KUFXJZXMWHNCEH-DOMZBBRYSA-N
Silicos It Class Soluble
Fcsp3 0.6666666666666666
Logs -4.083
Rotatable Bond Count 1.0
Logd 3.413
Synonyms (+)-alpha-cyperone, alpha-cyperone, cyperone, (+)alpha-, cyperone,alpha-, α-cyperone
Esol Class Soluble
Functional Groups C=C(C)C, CC(=O)C(C)=C(C)C
Compound Name alpha-Cyperone
Prediction Hob Swissadme 0.0
Exact Mass 218.167
Formal Charge 0.0
Monoisotopic Mass 218.167
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 218.33
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.5217079999999994
Inchi InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3/t12-,15+/m1/s1
Smiles CC1=C2C[C@@H](CC[C@]2(CCC1=O)C)C(=C)C
Nring 2.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids

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