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Glisoflavone

PubChem CID: 5487298

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Compound Synonyms Glisoflavone, 125709-32-2, 3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-7-hydroxy-5-methoxychromen-4-one, CHEMBL1223641, DTXSID50154865, 4H-1-Benzopyran-4-one, 3-(3,4-dihydroxy-5-(3-methyl-2-butenyl)phenyl)-7-hydroxy-5-methoxy-, 7,3',4'-Trihydroxy-5-methoxy-5'-prenylisoflavone, 3-(3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl)-7-hydroxy-5-methoxychromen-4-one, SCHEMBL1170926, DTXCID0077356, BDBM50325941, LMPK12050344
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 96.2
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1C2CCCCC2CCC1C1CCCCC1
Np Classifier Class Isoflavones
Deep Smiles COcccO)ccc6c=O)cco6))cccO)ccc6)CC=CC)C)))))O
Heavy Atom Count 27.0
Classyfire Class Isoflavonoids
Scaffold Graph Node Level OC1C(C2CCCCC2)COC2CCCCC21
Classyfire Subclass Isoflav-2-enes
Isotope Atom Count 0.0
Molecular Complexity 608.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P18031, P51452, P17706
Iupac Name 3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-7-hydroxy-5-methoxychromen-4-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT178
Xlogp 4.0
Gsk 4 400 Rule False
Molecular Formula C21H20O6
Scaffold Graph Node Bond Level O=c1c(-c2ccccc2)coc2ccccc12
Prediction Swissadme 0.0
Inchi Key PYVPKOSKOWDDSV-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.1904761904761904
Logs -3.457
Rotatable Bond Count 4.0
Logd 2.815
Synonyms glisoflavone
Esol Class Moderately soluble
Functional Groups CC=C(C)C, c=O, cO, cOC, coc
Compound Name Glisoflavone
Prediction Hob Swissadme 0.0
Exact Mass 368.126
Formal Charge 0.0
Monoisotopic Mass 368.126
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 368.4
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 -4.327105518518519
Inchi InChI=1S/C21H20O6/c1-11(2)4-5-12-6-13(7-16(23)20(12)24)15-10-27-18-9-14(22)8-17(26-3)19(18)21(15)25/h4,6-10,22-24H,5H2,1-3H3
Smiles CC(=CCC1=C(C(=CC(=C1)C2=COC3=C(C2=O)C(=CC(=C3)O)OC)O)O)C
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Isoflavonoids

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  • 17. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 25. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Yunnanensis (Plant) Rel Props:Reference:
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  • 43. Outgoing r'ship FOUND_IN to/from Scutellaria Glabra (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Silene Inflata (Plant) Rel Props:Reference:
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  • 49. Outgoing r'ship FOUND_IN to/from Waldheimia Glabra (Plant) Rel Props:Reference:
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