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Chloranthalactone A

PubChem CID: 333361

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Compound Synonyms CHLORANTHALACTONE A, 66395-02-6, (1S,9S,10R,12S)-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one, CHEMBL468809, OVEQSZKTJIUNHZ-JDTTZNEISA-, DTXSID90318686, NSC334031, AKOS040734559, NSC-334031, InChI=1/C15H16O2/c1-7-9-4-12(9)15(3)6-13-10(5-11(7)15)8(2)14(16)17-13/h6,9,11-12H,1,4-5H2,2-3H3/t9-,11+,12-,15-/m1/s1
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2CC3C(C)C4CC4C3CC2C1
Np Classifier Class Cycloeudesmane sesquiterpenoids
Deep Smiles C=C[C@H]C[C@H]3[C@][C@H]6CC=CC)C=O)OC5=C9))))))))C
Heavy Atom Count 17.0
Classyfire Class Naphthofurans
Scaffold Graph Node Level CC1C2CC3CC(O)OC3CC2C2CC12
Isotope Atom Count 0.0
Molecular Complexity 537.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id n.a.
Iupac Name (1S,9S,10R,12S)-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 2.3
Gsk 4 400 Rule True
Molecular Formula C15H16O2
Scaffold Graph Node Bond Level C=C1C2CC3=CC(=O)OC3=CC2C2CC12
Prediction Swissadme 0.0
Inchi Key OVEQSZKTJIUNHZ-JDTTZNEISA-N
Silicos It Class Soluble
Fcsp3 0.5333333333333333
Rotatable Bond Count 0.0
Synonyms chloranthalactone a
Esol Class Soluble
Functional Groups C=C(C)C, CC1=C(C)C(=CC)OC1=O
Compound Name Chloranthalactone A
Prediction Hob Swissadme 0.0
Exact Mass 228.115
Formal Charge 0.0
Monoisotopic Mass 228.115
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 228.29
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -2.6855041999999996
Inchi InChI=1S/C15H16O2/c1-7-9-4-12(9)15(3)6-13-10(5-11(7)15)8(2)14(16)17-13/h6,9,11-12H,1,4-5H2,2-3H3/t9-,11+,12-,15-/m1/s1
Smiles CC1=C2C[C@H]3C(=C)[C@H]4C[C@H]4[C@@]3(C=C2OC1=O)C
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids

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