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Cratoxyxanthone

PubChem CID: 46879489

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Compound Synonyms cratoxyxanthone, CHEMBL1076209, (2R,3S)-4,8-dihydroxy-2-(2-hydroxypropan-2-yl)-7-methoxy-6-(3-methylbut-2-enyl)-3-(1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-4-yl)-2,3-dihydrofuro(3,2-b)xanthen-5-one, (2R,3S)-4,8-dihydroxy-2-(2-hydroxypropan-2-yl)-7-methoxy-6-(3-methylbut-2-enyl)-3-[1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-4-yl]-2,3-dihydrofuro[3,2-b]xanthen-5-one, BDBM50311744, 164672-51-9
Topological Polar Surface Area 202.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 61.0
Isotope Atom Count 0.0
Molecular Complexity 1690.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id Q04206, P19838
Iupac Name (2R,3S)-4,8-dihydroxy-2-(2-hydroxypropan-2-yl)-7-methoxy-6-(3-methylbut-2-enyl)-3-[1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-4-yl]-2,3-dihydrofuro[3,2-b]xanthen-5-one
Prediction Hob 0.0
Xlogp 10.5
Molecular Formula C48H50O13
Prediction Swissadme 0.0
Inchi Key TXRIJCKIVJGAAY-OBVMIHPSSA-N
Fcsp3 0.3333333333333333
Logs -1.715
Rotatable Bond Count 10.0
Logd 3.358
Compound Name Cratoxyxanthone
Prediction Hob Swissadme 0.0
Exact Mass 834.325
Formal Charge 0.0
Monoisotopic Mass 834.325
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 834.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -12.00414513114754
Inchi InChI=1S/C48H50O13/c1-20(2)11-14-23-32-28(17-26(49)44(23)57-9)59-31-19-30-34(43(55)35(31)41(32)53)36(47(61-30)48(7,8)56)37-39(51)25(16-13-22(5)6)40(52)38-42(54)33-24(15-12-21(3)4)45(58-10)27(50)18-29(33)60-46(37)38/h11-13,17-19,36,47,49-52,55-56H,14-16H2,1-10H3/t36-,47+/m0/s1
Smiles CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)O[C@H]([C@@H]4C5=C(C(=C(C6=C5OC7=C(C6=O)C(=C(C(=C7)O)OC)CC=C(C)C)O)CC=C(C)C)O)C(C)(C)O)O)O)OC)C
Nring 7.0
Defined Bond Stereocenter Count 0.0