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1,6-Dihydroxy-3,7-dimethoxy-2-(3-methyl-2-butenyl)-8-(2-oxo-3-methyl-3-butenyl)-xanthone

PubChem CID: 129847853

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Compound Synonyms 1,6-Dihydroxy-3,7-dimethoxy-2-(3-methyl-2-butenyl)-8-(2-oxo-3-methyl-3-butenyl)-xanthone, CHEBI:175536, 1,6-dihydroxy-3,7-dimethoxy-2-(3-methylbut-2-enyl)-8-(2-oxo-3-methylbut-3-enyl)-xanthone, 1,6-dihydroxy-3,7-dimethoxy-2-(3-methylbut-2-enyl)-8-(3-methyl-2-oxobut-3-enyl)xanthen-9-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 102.0
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1C2CCCCC2CC2CCCCC21
Np Classifier Class Plant xanthones
Deep Smiles COcccocccO)ccc6c=O)c%10cc%14CC=CC)C)))))O)))))CC=O)C=C)C)))))OC
Heavy Atom Count 32.0
Classyfire Class Benzopyrans
Description Constituent of the heartwood of Garcinia mangostana (mangosteen). 1,6-Dihydroxy-3,7-dimethoxy-2-(3-methyl-2-butenyl)-8-(2-oxo-3-methyl-3-butenyl)-xanthone is found in fruits.
Scaffold Graph Node Level OC1C2CCCCC2OC2CCCCC21
Classyfire Subclass 1-benzopyrans
Isotope Atom Count 0.0
Molecular Complexity 755.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 1,6-dihydroxy-3,7-dimethoxy-2-(3-methylbut-2-enyl)-8-(3-methyl-2-oxobut-3-enyl)xanthen-9-one
Prediction Hob 1.0
Class Benzopyrans
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 5.3
Superclass Organoheterocyclic compounds
Subclass 1-benzopyrans
Gsk 4 400 Rule False
Molecular Formula C25H26O7
Scaffold Graph Node Bond Level O=c1c2ccccc2oc2ccccc12
Prediction Swissadme 0.0
Inchi Key CTHBSTBJHULKMD-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.28
Logs -3.657
Rotatable Bond Count 7.0
State solid
Logd 3.036
Synonyms 1,6-Dihydroxy-3,7-dimethoxy-2-(3-methyl-2-butenyl)-8-(2-oxo-3-methyl-3-butenyl)-xanthone, 1,6-Dihydroxy-3,7-dimethoxy-2-(3-methylbut-2-en-1-yl)-8-(3-methyl-2-oxobut-3-en-1-yl)-9H-xanthen-9-one, 3-Methyl mangostingone, 1,6-dihydroxy-3,7-dimethoxy-2-(3-methylbut-2-enyl)-8-(2-oxo-3-methylbut-3-enyl)-xanthone
Esol Class Moderately soluble
Functional Groups C=C(C)C(C)=O, CC=C(C)C, c=O, cO, cOC, coc
Compound Name 1,6-Dihydroxy-3,7-dimethoxy-2-(3-methyl-2-butenyl)-8-(2-oxo-3-methyl-3-butenyl)-xanthone
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 438.168
Formal Charge 0.0
Monoisotopic Mass 438.168
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 438.5
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 -6.074301200000001
Inchi InChI=1S/C25H26O7/c1-12(2)7-8-14-18(30-5)11-20-22(23(14)28)24(29)21-15(9-16(26)13(3)4)25(31-6)17(27)10-19(21)32-20/h7,10-11,27-28H,3,8-9H2,1-2,4-6H3
Smiles CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C=C(C(=C3CC(=O)C(=C)C)OC)O)OC)C
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent 8-prenylated xanthones
Np Classifier Superclass Xanthones