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Oboflavanone B

PubChem CID: 11398788

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Compound Synonyms oboflavanone B, ethyl 4-((1S,7R,13R,15R)-3-hydroxy-5-oxo-7-phenyl-13-((E)-2-phenylethenyl)-8,12,14-trioxatetracyclo(11.3.1.02,11.04,9)heptadeca-2,4(9),10-trien-15-yl)butanoate, Ethyl 4-((1S,7R,13R,15R)-3-hydroxy-5-oxo-7-phenyl-13-((e)-2-phenylethenyl)-8,14-dioxatetracyclo(11.3.1.0,.0,)heptadeca-2,4(9),10-trien-15-yl)butanoic acid, ethyl 4-[(1S,7R,13R,15R)-3-hydroxy-5-oxo-7-phenyl-13-[(E)-2-phenylethenyl]-8,12,14-trioxatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),10-trien-15-yl]butanoate, Ethyl 4-[(1S,7R,13R,15R)-3-hydroxy-5-oxo-7-phenyl-13-[(e)-2-phenylethenyl]-8,14-dioxatetracyclo[11.3.1.0,.0,]heptadeca-2,4(9),10-trien-15-yl]butanoic acid, CHEMBL504055, 712272-92-9
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 91.3
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CC3CC4(CCC5CCCCC5)CCCC(C4)C3CC12
Np Classifier Class Flavanones
Deep Smiles CCOC=O)CCC[C@@H]C[C@H]C[C@]O6)/C=C/cccccc6))))))))Occ6cO)ccc6)O[C@H]CC6=O)))cccccc6
Heavy Atom Count 41.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CC3OC4(CCC5CCCCC5)CC(CCO4)C3CC12
Classyfire Subclass Pyranoflavonoids
Isotope Atom Count 0.0
Molecular Complexity 937.0
Database Name imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name ethyl 4-[(1S,7R,13R,15R)-3-hydroxy-5-oxo-7-phenyl-13-[(E)-2-phenylethenyl]-8,12,14-trioxatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),10-trien-15-yl]butanoate
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 6.3
Gsk 4 400 Rule False
Molecular Formula C34H34O7
Scaffold Graph Node Bond Level O=C1CC(c2ccccc2)Oc2cc3c(cc21)C1CCOC(C=Cc2ccccc2)(C1)O3
Inchi Key PBUGPZVNGOXMPZ-IOLYBBLISA-N
Silicos It Class Poorly soluble
Rotatable Bond Count 9.0
Synonyms semecarpus biflavanone b
Esol Class Poorly soluble
Functional Groups COC(C)=O, c/C=C/[C@@](C)(Oc)OC, cC(C)=O, cO, cOC
Compound Name Oboflavanone B
Exact Mass 554.23
Formal Charge 0.0
Monoisotopic Mass 554.23
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 554.6
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 False
Inchi InChI=1S/C34H34O7/c1-2-38-30(36)15-9-14-25-18-24-21-34(40-25,17-16-22-10-5-3-6-11-22)41-29-20-28-32(33(37)31(24)29)26(35)19-27(39-28)23-12-7-4-8-13-23/h3-8,10-13,16-17,20,24-25,27,37H,2,9,14-15,18-19,21H2,1H3/b17-16+/t24-,25+,27+,34-/m0/s1
Smiles CCOC(=O)CCC[C@@H]1C[C@H]2C[C@@](O1)(OC3=CC4=C(C(=O)C[C@@H](O4)C5=CC=CC=C5)C(=C23)O)/C=C/C6=CC=CC=C6
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule False
Np Classifier Superclass Flavonoids

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