This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Centaureidin

PubChem CID: 5315773

Connections displayed (default: 10).
Loading graph...

Compound Synonyms Centaureidin, 17313-52-9, Desmethoxycentaureidine, 5,7,3'-Trihydroxy-3,6,4'-trimethoxyflavone, NSC-106969, 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxychromen-4-one, CHEBI:69356, UNII-548R7290J9, 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-4H-chromen-4-one, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-, NSC 106969, CHEMBL77552, MLS002701956, 548R7290J9, DTXSID50169530, quercetagetin 3,6,4'-trimethyl ether, 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-4H-1-benzopyran-4-one, centaureidine, NSC106969, SCHEMBL9953, DTXCID6092021, cid_5315773, BCP31517, BDBM50064891, LMPK12113000, MFCD09752779, ZINC03871987, AKOS027326559, FS-7021, SMR001565538, 6-hydroxyquercetin 3,6,4''-trimethyl ether, 5,7,3''-trihydroxy-3,6-4''-trimethoxyflavone, 5\,7\,3'-Trihydroxy-3\,6\,4'-trimethoxyflavone, Q5059026, Desmethoxycentaureidine, 5,7,3'-Trihydroxy-3,6,4'-trimethoxyflavone, 5,7-Dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3,6-dimethoxy-chromen-4-one, NCGC00385612-01!5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxychromen-4-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 115.0
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CCCCC12
Np Classifier Class Flavonols
Deep Smiles COcccccc6O)))cocccO)ccc6c=O)c%10OC)))))O))OC
Heavy Atom Count 26.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CCCCC12
Classyfire Subclass O-methylated flavonoids
Isotope Atom Count 0.0
Molecular Complexity 561.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P02550, n.a., Q9BUF5, Q862F3, P39748, Q9Y253, P84022, O75496, O94925, Q99700, P43220, Q9NUW8, P51843, O75874
Iupac Name 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxychromen-4-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT585
Xlogp 2.8
Gsk 4 400 Rule True
Molecular Formula C18H16O8
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2ccccc12
Prediction Swissadme 0.0
Inchi Key BZXULYMZYPRZOG-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.1666666666666666
Logs -3.806
Rotatable Bond Count 4.0
Logd 2.409
Synonyms centaureidin
Esol Class Moderately soluble
Functional Groups c=O, cO, cOC, coc
Compound Name Centaureidin
Prediction Hob Swissadme 0.0
Exact Mass 360.085
Formal Charge 0.0
Monoisotopic Mass 360.085
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 360.3
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 -3.6576562153846157
Inchi InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21/h4-7,19-21H,1-3H3
Smiles COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Flavonoids