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Nootkatin

PubChem CID: 238797

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Compound Synonyms Nootkatin, 4431-03-2, NSC43339, NSC 43339, NSC 403527, 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-(3-methyl-2-butenyl)-4-(1-methylethyl)-, MLS002608535, DTXSID10196125, CHEMBL1700891, SCHEMBL13311346, DTXCID20118616, HMS3091E24, NSC-43339, NSC403527, NSC-403527, SMR001527282, Q67880029, 2-hydroxy-4-isopropyl-5-(3-methylbut-2-enyl)cyclohepta-2,4,6-trien-1-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCCCCC1
Deep Smiles CC=CCccccc=O)cc7CC)C)))))O)))))))C
Heavy Atom Count 17.0
Classyfire Class Tropones
Scaffold Graph Node Level OC1CCCCCC1
Classyfire Subclass Tropolones
Isotope Atom Count 0.0
Molecular Complexity 428.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id O75164, Q16236, O89049, O75496, P43220, Q13526, Q77YF9, Q9NUW8, Q13148
Iupac Name 2-hydroxy-5-(3-methylbut-2-enyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Hydrocarbon derivatives
Xlogp 3.6
Gsk 4 400 Rule True
Molecular Formula C15H20O2
Scaffold Graph Node Bond Level O=c1cccccc1
Prediction Swissadme 1.0
Inchi Key MNMNTZYOZZLKSV-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.4
Logs -3.128
Rotatable Bond Count 3.0
Logd 3.104
Synonyms nootkatin
Esol Class Soluble
Functional Groups CC=C(C)C, c=O, cO
Compound Name Nootkatin
Prediction Hob Swissadme 1.0
Exact Mass 232.146
Formal Charge 0.0
Monoisotopic Mass 232.146
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 232.32
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -1.028008482352941
Inchi InChI=1S/C15H20O2/c1-10(2)5-6-12-7-8-14(16)15(17)9-13(12)11(3)4/h5,7-9,11H,6H2,1-4H3,(H,16,17)
Smiles CC(C)C1=CC(=O)C(=CC=C1CC=C(C)C)O
Nring 1.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Monoterpenoids