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Br-Xanthone A

PubChem CID: 13964005

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Compound Synonyms BR-xanthone A, 112649-48-6, 10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-2-one, 10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(22),3,9,11,14,16(21)-hexaen-2-one, 2,3,11,12-Tetrahydro-5,13-dihydroxy-3,3,10,10-tetramethyl-10H-dipyrano[3,2-a:2',3'-i]xanthen-14(1H)-one, BR-xanthoneA, 10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo(12.8.0.0^(3,12).0^(4,9).0^(16,21))docosa-1(22),3,9,11,14,16(21)-hexaen-2-one, 10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo(12.8.0.03,12.04,9.016,21)docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-2-one, CHEMBL517938, SCHEMBL15006535, DTXSID001317575, MEA64948, AKOS032961757, FS-10152, F92855, 10,22-DIHYDROXY-7,7,18,18-TETRAMETHYL-8,13,17-TRIOXAPENTACYCLO[12.8.0.0(3),(1)(2).0?,?.0(1)?,(2)(1)]DOCOSA-1(22),3,9,11,14,16(21)-HEXAEN-2-ONE, 10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.0^{3,12.0^{4,9.0^{16,21]docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-2-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 85.2
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1C2CC3CCCCC3CC2CC2CCC3CCCCC3C21
Np Classifier Class Methyl xanthones, Plant xanthones
Deep Smiles OcccocccOCC)C)CCc6cc%10c=O)c%14cc%18OCC)C)CC6)))))))))O
Heavy Atom Count 29.0
Classyfire Class Benzopyrans
Description Constituent of the dry fruit hulls of Garcinia mangostana (mangosteen). BR-Xanthone A is found in fruits and purple mangosteen.
Scaffold Graph Node Level OC1C2CC3CCCOC3CC2OC2CCC3OCCCC3C21
Classyfire Subclass 1-benzopyrans
Isotope Atom Count 0.0
Molecular Complexity 674.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-2-one
Prediction Hob 1.0
Class Benzopyrans
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 4.8
Superclass Organoheterocyclic compounds
Subclass 1-benzopyrans
Gsk 4 400 Rule False
Molecular Formula C23H24O6
Scaffold Graph Node Bond Level O=c1c2cc3c(cc2oc2ccc4c(c12)CCCO4)OCCC3
Prediction Swissadme 0.0
Inchi Key QFURCBFEIGTKCW-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.4347826086956521
Logs -3.736
Rotatable Bond Count 0.0
State Solid
Logd 3.503
Synonyms BR-Xanthone A, br-xanthone a
Substituent Name Pyranoxanthone, Pyranochromene, 2,2-dimethyl-1-benzopyran, Chromone, Pyranone, Alkyl aryl ether, Benzenoid, Pyran, Heteroaromatic compound, Vinylogous acid, Oxacycle, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound
Esol Class Moderately soluble
Functional Groups c=O, cO, cOC, coc
Compound Name Br-Xanthone A
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 396.157
Formal Charge 0.0
Monoisotopic Mass 396.157
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 396.4
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 -6.000463179310346
Inchi InChI=1S/C23H24O6/c1-22(2)7-5-11-14(28-22)10-16-18(19(11)25)20(26)17-12-6-8-23(3,4)29-21(12)13(24)9-15(17)27-16/h9-10,24-25H,5-8H2,1-4H3
Smiles CC1(CCC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C=C(C5=C4CCC(O5)(C)C)O)C
Nring 5.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Pyranoxanthones
Np Classifier Superclass Xanthones