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(+)-Tephrosone

PubChem CID: 10569999

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Compound Synonyms (+)-Tephrosone, CHEBI:66201, 3-Phenyl-1-[(3S,3aS,8aR)-2,3,3a,8a-tetrahydro-3,4-dihydroxy-2,2-dimethylfuro[2,3-b]benzofuran-5-yl]-2-propen-1-one, (+)-(2''R,3''S,4''S)-[2'',3''-b]-dihydrofurano-5'',5''-dimethyl[4',5'-h]-6'-hydroxy-4''-tetrahydrofuranohydroxychalcone, (2E)-1-[(3S,3aS,8aR)-3,4-dihydroxy-2,2-dimethyl-2,3,3a,8a-tetrahydrofuro[2,3-b][1]benzofuran-5-yl]-3-phenylprop-2-en-1-one, (E)-1-[(1S,3aR,8bS)-1,8-dihydroxy-2,2-dimethyl-3a,8b-dihydro-1H-furo[2,3-b][1]benzofuran-7-yl]-3-phenylprop-2-en-1-one, (+)-(2''R,3''S,4''S)-(2'',3''-b)-dihydrofurano-5'',5''-dimethyl(4',5'-h)-6'-hydroxy-4''-tetrahydrofuranohydroxychalcone, (2E)-1-((3S,3aS,8aR)-3,4-dihydroxy-2,2-dimethyl-2,3,3a,8a-tetrahydrofuro(2,3-b)(1)benzofuran-5-yl)-3-phenylprop-2-en-1-one, (E)-1-((1R,3aS,8bR)-1,8-dihydroxy-2,2-dimethyl-3a,8b-dihydro-1H-furo(2,3-b)(1)benzofuran-7-yl)-3-phenylprop-2-en-1-one, (E)-1-((1S,3aR,8bS)-1,8-dihydroxy-2,2-dimethyl-3a,8b-dihydro-1H-furo(2,3-b)(1)benzofuran-7-yl)-3-phenylprop-2-en-1-one, (E)-1-[(1R,3aS,8bR)-1,8-dihydroxy-2,2-dimethyl-3a,8b-dihydro-1H-furo[2,3-b][1]benzofuran-7-yl]-3-phenylprop-2-en-1-one, 3-Phenyl-1-((3S,3aS,8aR)-2,3,3a,8a-tetrahydro-3,4-dihydroxy-2,2-dimethylfuro(2,3-b)benzofuran-5-yl)-2-propen-1-one, LMPK12120208, Q27134737, 93753-30-1
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 76.0
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC(CCC1CCCCC1)C1CCC2CC3CCCC3C2C1
Np Classifier Class Chalcones
Deep Smiles O[C@H][C@H][C@@H]OC5C)C)))Occ5cO)ccc6))C=O)/C=C/cccccc6
Heavy Atom Count 26.0
Classyfire Class Linear 1,3-diarylpropanoids
Scaffold Graph Node Level OC(CCC1CCCCC1)C1CCC2OC3OCCC3C2C1
Classyfire Subclass Chalcones and dihydrochalcones
Isotope Atom Count 0.0
Molecular Complexity 565.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (E)-1-[(1S,3aR,8bS)-1,8-dihydroxy-2,2-dimethyl-3a,8b-dihydro-1H-furo[2,3-b][1]benzofuran-7-yl]-3-phenylprop-2-en-1-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 3.5
Gsk 4 400 Rule True
Molecular Formula C21H20O5
Scaffold Graph Node Bond Level O=C(C=Cc1ccccc1)c1ccc2c(c1)C1CCOC1O2
Prediction Swissadme 1.0
Inchi Key BIKNREOOENVYGF-ZLMOQVSZSA-N
Silicos It Class Moderately soluble
Fcsp3 0.2857142857142857
Logs -4.01
Rotatable Bond Count 3.0
Logd 3.401
Synonyms (+) tephrosone, (+)-tephrosone
Esol Class Moderately soluble
Functional Groups CO, c/C=C/C(c)=O, cO, cO[C@@H](C)OC
Compound Name (+)-Tephrosone
Prediction Hob Swissadme 1.0
Exact Mass 352.131
Formal Charge 0.0
Monoisotopic Mass 352.131
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 352.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 True
Esol -4.354431661538462
Inchi InChI=1S/C21H20O5/c1-21(2)19(24)17-16-15(25-20(17)26-21)11-9-13(18(16)23)14(22)10-8-12-6-4-3-5-7-12/h3-11,17,19-20,23-24H,1-2H3/b10-8+/t17-,19-,20+/m0/s1
Smiles CC1([C@H]([C@H]2[C@@H](O1)OC3=C2C(=C(C=C3)C(=O)/C=C/C4=CC=CC=C4)O)O)C
Nring 5.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Np Classifier Superclass Flavonoids

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