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Isoiriskashmirianin

PubChem CID: 14539328

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Compound Synonyms Isoiriskashmirianin, 3'-Hydroxy-5,5'-dimethoxy-6,7-methylenedioxyisoflavone, 7-(3-hydroxy-5-methoxyphenyl)-9-methoxy-(1,3)dioxolo(4,5-g)chromen-8-one, 7-(3-hydroxy-5-methoxyphenyl)-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one, LMPK12050370, 128700-91-4
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 83.5
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1C(C2CCCCC2)CCC2CC3CCCC3CC21
Np Classifier Class Isoflavones
Deep Smiles COcccO)ccc6)ccoccc6=O))cOC))ccc6)OCO5
Heavy Atom Count 25.0
Classyfire Class Isoflavonoids
Scaffold Graph Node Level OC1C(C2CCCCC2)COC2CC3OCOC3CC21
Classyfire Subclass O-methylated isoflavonoids
Isotope Atom Count 0.0
Molecular Complexity 548.0
Database Name imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 7-(3-hydroxy-5-methoxyphenyl)-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 2.6
Gsk 4 400 Rule True
Molecular Formula C18H14O7
Scaffold Graph Node Bond Level O=c1c(-c2ccccc2)coc2cc3c(cc12)OCO3
Inchi Key DLVQIIYSDXYGEG-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Rotatable Bond Count 3.0
Synonyms isoiriskashmirianin
Esol Class Soluble
Functional Groups c1cOCO1, c=O, cO, cOC, coc
Compound Name Isoiriskashmirianin
Exact Mass 342.074
Formal Charge 0.0
Monoisotopic Mass 342.074
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 342.3
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
Inchi InChI=1S/C18H14O7/c1-21-11-4-9(3-10(19)5-11)12-7-23-13-6-14-17(25-8-24-14)18(22-2)15(13)16(12)20/h3-7,19H,8H2,1-2H3
Smiles COC1=CC(=CC(=C1)O)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Isoflavonoids

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