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6-Methoxypulcherrimin

PubChem CID: 44260092

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Compound Synonyms 6-Methoxypulcherrimin, 16-hydroxy-17,18-dimethoxy-6,8,12,21-tetraoxapentacyclo(11.8.0.02,10.05,9.015,20)henicosa-1(13),2(10),3,5(9),15,17,19-heptaen-14-one, 16-hydroxy-17,18-dimethoxy-6,8,12,21-tetraoxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),15,17,19-heptaen-14-one, LMPK12113394, 89945-87-9
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 92.7
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1C2CCCCC2CC2C1CCC1C3CCCC3CCC12
Deep Smiles COcccoc-cccccc6COc%10c=O)c%14cc%18OC)))O))))))))OCO5
Heavy Atom Count 27.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1C2CCCCC2OC2C3CCC4OCOC4C3COC12
Classyfire Subclass Pyranoflavonoids
Isotope Atom Count 0.0
Molecular Complexity 648.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 16-hydroxy-17,18-dimethoxy-6,8,12,21-tetraoxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),15,17,19-heptaen-14-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 2.9
Gsk 4 400 Rule True
Molecular Formula C19H14O8
Scaffold Graph Node Bond Level O=c1c2c(oc3ccccc13)-c1ccc3c(c1CO2)OCO3
Prediction Swissadme 0.0
Inchi Key KRPNMZQYEXAVOD-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.2105263157894736
Logs -4.296
Rotatable Bond Count 2.0
Logd 2.314
Synonyms 6-methoxypulcherrimin
Esol Class Moderately soluble
Functional Groups c1cOCO1, c=O, cO, cOC, coc
Compound Name 6-Methoxypulcherrimin
Prediction Hob Swissadme 0.0
Exact Mass 370.069
Formal Charge 0.0
Monoisotopic Mass 370.069
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 370.3
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
Esol -3.8977591185185196
Inchi InChI=1S/C19H14O8/c1-22-12-5-11-13(14(20)18(12)23-2)15(21)19-17(27-11)8-3-4-10-16(26-7-25-10)9(8)6-24-19/h3-5,20H,6-7H2,1-2H3
Smiles COC1=C(C(=C2C(=C1)OC3=C(C2=O)OCC4=C3C=CC5=C4OCO5)O)OC
Nring 5.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Isoflavonoids