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Tuberculatin

PubChem CID: 10391676

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Compound Synonyms tuberculatin, Diphyllin apioside, CHEMBL471889, SCHEMBL24578795, HY-N10941, AKOS040763351, CS-0637704, 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one, 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6,7-dimethoxy-3H-benzo[f]isobenzofuran-1-one
Topological Polar Surface Area 142.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 37.0
Isotope Atom Count 0.0
Molecular Complexity 841.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Uniprot Id n.a.
Iupac Name 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
Nih Violation False
Prediction Hob 0.0
Xlogp 2.2
Is Pains False
Molecular Formula C26H24O11
Prediction Swissadme 0.0
Inchi Key XIARCTMJGANPJU-AYRHNUGRSA-N
Fcsp3 0.3461538461538461
Logs -5.141
Rotatable Bond Count 6.0
Logd 2.01
Compound Name Tuberculatin
Prediction Hob Swissadme 0.0
Exact Mass 512.132
Formal Charge 0.0
Brenk Violation False
Monoisotopic Mass 512.132
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 512.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -4.320995400000002
Inchi InChI=1S/C26H24O11/c1-31-17-6-13-14(7-18(17)32-2)22(37-25-23(28)26(30,9-27)10-34-25)15-8-33-24(29)21(15)20(13)12-3-4-16-19(5-12)36-11-35-16/h3-7,23,25,27-28,30H,8-11H2,1-2H3/t23-,25-,26+/m0/s1
Smiles COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@](CO4)(CO)O)O)COC3=O)C5=CC6=C(C=C5)OCO6)OC
Nring 6.0
Defined Bond Stereocenter Count 0.0