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Coronarin E

PubChem CID: 9971144

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Compound Synonyms Coronarin E, 117591-81-8, 3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]furan, Coranorin E, CHEMBL109252, HY-N3633, AKOS032948621, DA-52060, FS-10193, CS-0023969, F92924
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 13.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CCCCC2C1CCC1CCCC1
Np Classifier Class Labdane diterpenoids, Norlabdane diterpenoids
Deep Smiles C=CCC[C@@H][C@][C@H]6/C=C/ccocc5))))))))C)CCCC6C)C
Heavy Atom Count 21.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level CC1CCC2CCCCC2C1CCC1CCOC1
Classyfire Subclass Diterpenoids
Isotope Atom Count 0.0
Molecular Complexity 433.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name 3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]furan
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 6.2
Gsk 4 400 Rule False
Molecular Formula C20H28O
Scaffold Graph Node Bond Level C=C1CCC2CCCCC2C1C=Cc1ccoc1
Prediction Swissadme 0.0
Inchi Key QXVXYNOIXUIXBI-NDLVVHCESA-N
Silicos It Class Moderately soluble
Fcsp3 0.6
Logs -5.019
Rotatable Bond Count 2.0
Logd 4.813
Synonyms coronarin e
Esol Class Moderately soluble
Functional Groups C=C(C)C, c/C=C/C, coc
Compound Name Coronarin E
Prediction Hob Swissadme 0.0
Exact Mass 284.214
Formal Charge 0.0
Monoisotopic Mass 284.214
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 284.4
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 True
Esol -5.5474370761904765
Inchi InChI=1S/C20H28O/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16-10-13-21-14-16/h7-8,10,13-14,17-18H,1,5-6,9,11-12H2,2-4H3/b8-7+/t17-,18-,20+/m0/s1
Smiles C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2/C=C/C3=COC=C3)(C)C
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 1.0
Egan Rule False
Np Classifier Superclass Diterpenoids