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Isoaloeresin D

PubChem CID: 76332505

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Compound Synonyms 181489-99-6, Isoaloeresin D, CHEMBL3120498, XI170368, Isoaloeresin D (contains up to 20% Aloeresin D), [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2S)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Topological Polar Surface Area 172.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 40.0
Isotope Atom Count 0.0
Molecular Complexity 942.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2S)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Nih Violation False
Prediction Hob 0.0
Xlogp 1.7
Is Pains False
Molecular Formula C29H32O11
Prediction Swissadme 0.0
Inchi Key OUGNWRCWQLUXHX-SSJBJWSWSA-N
Fcsp3 0.3793103448275862
Rotatable Bond Count 9.0
Compound Name Isoaloeresin D
Prediction Hob Swissadme 0.0
Exact Mass 556.194
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 556.194
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 556.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 1.0
Esol -3.591196800000001
Inchi InChI=1S/C29H32O11/c1-14-10-20(37-3)24(27-23(14)19(33)12-18(38-27)11-15(2)31)28-29(26(36)25(35)21(13-30)39-28)40-22(34)9-6-16-4-7-17(32)8-5-16/h4-10,12,15,21,25-26,28-32,35-36H,11,13H2,1-3H3/b9-6+/t15-,21+,25+,26-,28-,29+/m0/s1
Smiles CC1=CC(=C(C2=C1C(=O)C=C(O2)C[C@H](C)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)OC
Defined Bond Stereocenter Count 1.0