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Pedalitin

PubChem CID: 31161

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Compound Synonyms Pedalitin, 22384-63-0, 3',4',5,6-Tetrahydroxy-7-methoxyflavone, 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one, FLAVONE, 3',4',5,6-TETRAHYDROXY-7-METHOXY-, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-, CHEBI:7947, CHEMBL476314, DS9S9Z36F2, 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one, 5,6,3',4'-Tetrahydroxy-7-methoxyflavone, 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one, 5,6,3',4'-Tetrahydroxy-7-methoxyflavone, 6-Hydroxyluteolin-7-methyl ether, BRN 1296526, UNII-DS9S9Z36F2, SCHEMBL6240689, DTXSID40176915, QWUHUBDKQQPMQG-UHFFFAOYSA-N, HY-N3101, BDBM50412283, LMPK12111231, AKOS040760097, FP74067, FS-8633, 6-HYDROXYLUTEOLIN-7-METHYL ETHER, DA-66541, 3',4',5,6-Tetrahydroxy-7-methoxy-Flavone, CS-0023226, G89283, Q27089369, 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-chromen-4-one, 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-chromen-4-one #, 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one, 9CI
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 116.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CCCCC12
Np Classifier Class Flavones
Deep Smiles COcccoccc=O)c6cc%10O))O)))))cccccc6)O))O
Heavy Atom Count 23.0
Classyfire Class Flavonoids
Description Isolated from Sesamum indicum (sesame). 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one is found in fats and oils and sesame.
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CCCCC12
Classyfire Subclass O-methylated flavonoids
Isotope Atom Count 0.0
Molecular Complexity 491.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P07943, Q86831, A0A173Z7B1
Iupac Name 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one
Prediction Hob 1.0
Class Flavonoids
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 2.3
Superclass Phenylpropanoids and polyketides
Subclass O-methylated flavonoids
Gsk 4 400 Rule True
Molecular Formula C16H12O7
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2ccccc12
Prediction Swissadme 0.0
Inchi Key QWUHUBDKQQPMQG-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.0625
Logs -3.602
Rotatable Bond Count 2.0
Logd 1.638
Synonyms 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one, 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one, 9CI, 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-chromen-4-one, 3',4',5,6-Tetrahydroxy-7-methoxy-flavone, 3',4',5,6-Tetrahydroxy-7-methoxyflavone, 5,6,3',4'-Tetrahydroxy-7-methoxyflavone, Flavone, 3',4',5,6-tetrahydroxy-7-methoxy-, Pedalitin, 3',4',5,7,-tetrahydroxy-6-methoxy flavone=pedalitin, pedalitin, pedalitin(5,7,3,4-tetrahydroxy-6-methoxy flavone)
Substituent Name 7-methoxyflavonoid-skeleton, Hydroxyflavonoid, Flavone, 6-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, 3'-hydroxyflavonoid, Chromone, 1-benzopyran, Methoxyphenol, Benzopyran, 1,2-diphenol, Anisole, Pyranone, Phenol, Alkyl aryl ether, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound
Esol Class Soluble
Functional Groups c=O, cO, cOC, coc
Compound Name Pedalitin
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 316.058
Formal Charge 0.0
Monoisotopic Mass 316.058
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 316.26
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 -3.122325608695652
Inchi InChI=1S/C16H12O7/c1-22-13-6-12-14(16(21)15(13)20)10(19)5-11(23-12)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3
Smiles COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Flavonoids

  • 1. Outgoing r'ship FOUND_IN to/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Indica (Plant) Rel Props:Source_db:npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Scoparia (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15719683
  • 4. Outgoing r'ship FOUND_IN to/from Artemisia Vestita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Erigeron Breviscapus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Isodon Amethystoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Isodon Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Isodon Serra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Kerria Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Linaria Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Pedalium Murex (Plant) Rel Props:Reference:ISBN:9788172361792
  • 13. Outgoing r'ship FOUND_IN to/from Physalis Angulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Rabdosia Excisa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Verbena Officinalis (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145
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