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Aethiopinone

PubChem CID: 157301

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Compound Synonyms Aethiopinone, 79491-58-0, 7-methyl-8-(4-methylpent-4-enyl)-3-propan-2-ylnaphthalene-1,2-dione, DTXSID00229714, 1,2-Naphthalenedione, 7-methyl-3-(1-methylethyl)-8-(4-methyl-4-pentenyl)-, DTXCID50152205
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 34.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CCCCC2C1C
Np Classifier Class Secoabietane diterpenoids
Deep Smiles CC=C)CCCccC)cccc6C=O)C=O)C=C6)CC)C
Heavy Atom Count 22.0
Classyfire Class Naphthalenes
Scaffold Graph Node Level OC1CCC2CCCCC2C1O
Classyfire Subclass Naphthoquinones
Isotope Atom Count 0.0
Molecular Complexity 498.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 7-methyl-8-(4-methylpent-4-enyl)-3-propan-2-ylnaphthalene-1,2-dione
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 5.5
Gsk 4 400 Rule False
Molecular Formula C20H24O2
Scaffold Graph Node Bond Level O=C1C=Cc2ccccc2C1=O
Prediction Swissadme 0.0
Inchi Key CAAYVGWMDZSZAD-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.4
Logs -4.542
Rotatable Bond Count 5.0
Logd 3.816
Synonyms aethiopinone
Esol Class Moderately soluble
Functional Groups C=C(C)C, CC1=CccC(=O)C1=O
Compound Name Aethiopinone
Prediction Hob Swissadme 0.0
Exact Mass 296.178
Formal Charge 0.0
Monoisotopic Mass 296.178
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 296.4
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 -5.027160181818182
Inchi InChI=1S/C20H24O2/c1-12(2)7-6-8-16-14(5)9-10-15-11-17(13(3)4)19(21)20(22)18(15)16/h9-11,13H,1,6-8H2,2-5H3
Smiles CC1=C(C2=C(C=C1)C=C(C(=O)C2=O)C(C)C)CCCC(=C)C
Nring 2.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Diterpenoids