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Anhydropisatin

PubChem CID: 11822566

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Compound Synonyms Anhydropisatin, Flemichapparin B, 6a,11a-Dehydropterocarpin, 3187-53-9, 16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene, 16-methoxy-5,7,11,19-tetraoxapentacyclo(10.8.0.02,10.04,8.013,18)icosa-1(12),2,4(8),9,13(18),14,16-heptaene, DTXSID201316573, LMPK12070151, XA161654, 3-Methoxy-8,9-methylenedioxypterocarp-6a-ene, Flemichapparin B, O-methyl-Anhydrosophorol, 3-Methoxy-8,9-methylenedioxy-6a,11a-dehyd
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 50.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CC2CC3CC4C5CCCCC5CCC4C3CC2C1
Np Classifier Class Pterocarpan
Deep Smiles COcccc-coccc5COc9c%13)))))cccc6)OCO5
Heavy Atom Count 22.0
Classyfire Class Isoflavonoids
Description Anhydropisatin is a member of the class of compounds known as pterocarpans. Pterocarpans are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Thus, anhydropisatin is considered to be a flavonoid lipid molecule. Anhydropisatin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Anhydropisatin can be found in common pea, which makes anhydropisatin a potential biomarker for the consumption of this food product.
Scaffold Graph Node Level C1CCC2C(C1)OCC1C3CC4OCOC4CC3OC21
Classyfire Subclass Furanoisoflavonoids
Isotope Atom Count 0.0
Molecular Complexity 429.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 3.3
Gsk 4 400 Rule True
Molecular Formula C17H12O5
Scaffold Graph Node Bond Level c1ccc2c(c1)OCc1c-2oc2cc3c(cc12)OCO3
Prediction Swissadme 0.0
Inchi Key XWTCRKNSJARUIU-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.1764705882352941
Logs -6.545
Rotatable Bond Count 1.0
Logd 3.604
Synonyms 6a,11a-Dehydropterocarpin, Flemichapparin B, flemichapparin b, flemichapparin-b
Esol Class Moderately soluble
Functional Groups c1cOCO1, cOC, coc
Compound Name Anhydropisatin
Prediction Hob Swissadme 0.0
Exact Mass 296.068
Formal Charge 0.0
Monoisotopic Mass 296.068
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 296.27
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
Esol -4.2007690545454555
Inchi InChI=1S/C17H12O5/c1-18-9-2-3-10-13(4-9)19-7-12-11-5-15-16(21-8-20-15)6-14(11)22-17(10)12/h2-6H,7-8H2,1H3
Smiles COC1=CC2=C(C=C1)C3=C(CO2)C4=CC5=C(C=C4O3)OCO5
Nring 5.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Isoflavonoids