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Nigrolineaxanthone T

PubChem CID: 11559542

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Compound Synonyms nigrolineaxanthone T, 1,5,6-trihydroxy-4-(3-hydroxy-3-methylbutyl)-3-methoxyxanthen-9-one, CHEMBL565010, 1,5,6-trihydroxy-3-methoxy-4-(3-hydroxyl-3-methylbutyl)xanthone, 864516-29-0
Topological Polar Surface Area 116.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 522.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a.
Iupac Name 1,5,6-trihydroxy-4-(3-hydroxy-3-methylbutyl)-3-methoxyxanthen-9-one
Prediction Hob 1.0
Xlogp 3.0
Molecular Formula C19H20O7
Prediction Swissadme 1.0
Inchi Key KWHHTRSOMASIJT-UHFFFAOYSA-N
Fcsp3 0.3157894736842105
Logs -3.708
Rotatable Bond Count 4.0
Logd 2.084
Compound Name Nigrolineaxanthone T
Prediction Hob Swissadme 1.0
Exact Mass 360.121
Formal Charge 0.0
Monoisotopic Mass 360.121
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 360.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -4.426305938461539
Inchi InChI=1S/C19H20O7/c1-19(2,24)7-6-9-13(25-3)8-12(21)14-15(22)10-4-5-11(20)16(23)18(10)26-17(9)14/h4-5,8,20-21,23-24H,6-7H2,1-3H3
Smiles CC(C)(CCC1=C(C=C(C2=C1OC3=C(C2=O)C=CC(=C3O)O)O)OC)O
Nring 3.0
Defined Bond Stereocenter Count 0.0