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BR-Xanthone B

PubChem CID: 14034125

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Compound Synonyms BR-Xanthone B, 115713-07-0, 2,4,5-TRIHYDROXY-1-METHOXYXANTHEN-9-ONE, SCHEMBL2054079, CHEBI:138777, DTXSID501261773, 1-methoxy-2,4,5-trihydroxyxanthone, 2,4,5-Trihydroxy-1-methoxyxanthone, 2,4,5-TRIHYDROXY-1-METHOXY-9H-XANTHEN-9-ONE, 4-(2-((2,2,2-Trifluoroethyl)amino)ethyl)-1,2-benzenediol
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 96.2
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1C2CCCCC2CC2CCCCC21
Np Classifier Class Plant xanthones
Deep Smiles COccO)cccc6c=O)cco6)cO)ccc6)))))))))O
Heavy Atom Count 20.0
Classyfire Class Benzopyrans
Description Constituent of the dry fruit hulls of Garcinia mangostana (mangosteen). BR-Xanthone B is found in fruits and purple mangosteen.
Scaffold Graph Node Level OC1C2CCCCC2OC2CCCCC21
Classyfire Subclass 1-benzopyrans
Isotope Atom Count 0.0
Molecular Complexity 386.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2,4,5-trihydroxy-1-methoxyxanthen-9-one
Prediction Hob 1.0
Class Benzopyrans
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 1.9
Superclass Organoheterocyclic compounds
Subclass 1-benzopyrans
Gsk 4 400 Rule True
Molecular Formula C14H10O6
Scaffold Graph Node Bond Level O=c1c2ccccc2oc2ccccc12
Prediction Swissadme 0.0
Inchi Key POWRXIZFZXGLOK-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.0714285714285714
Rotatable Bond Count 1.0
State Solid
Synonyms 1,2-benzenediol, 4-(2-((2,2,2-trifluoroethyl)amino)ethyl)-, 2,4,5-Trihydroxy-1-methoxyxanthone, 4-(2-((2,2,2-Trifluoroethyl)amino)ethyl)-1,2-benzenediol, BR-Xanthone B, 2,4,5-trihydroxy-1-methoxyxanthone, br-xanthone b
Substituent Name Xanthone, Chromone, Methoxyphenol, Hydroxyquinol derivative, Resorcinol, Anisole, Pyranone, Alkyl aryl ether, Benzenoid, Pyran, Heteroaromatic compound, Vinylogous ester, Polyol, Oxacycle, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound
Esol Class Soluble
Functional Groups c=O, cO, cOC, coc
Compound Name BR-Xanthone B
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 274.048
Formal Charge 0.0
Monoisotopic Mass 274.048
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 274.22
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -3.5105136000000003
Inchi InChI=1S/C14H10O6/c1-19-13-8(16)5-9(17)14-10(13)11(18)6-3-2-4-7(15)12(6)20-14/h2-5,15-17H,1H3
Smiles COC1=C(C=C(C2=C1C(=O)C3=C(O2)C(=CC=C3)O)O)O
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Xanthones
Np Classifier Superclass Xanthones