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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
Prediction Swissadme 0.0
Topological Polar Surface Area 172.0
Hydrogen Bond Donor Count 5.0
Inchi Key OUGNWRCWQLUXHX-SSJBJWSWSA-N
Fcsp3 0.3793103448275862
Rotatable Bond Count 9.0
Heavy Atom Count 40.0
Compound Name Isoaloeresin D
Prediction Hob Swissadme 0.0
Exact Mass 556.194
Formal Charge 0.0
Monoisotopic Mass 556.194
Isotope Atom Count 0.0
Molecular Complexity 942.0
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 556.6
Database Name cmaup_ingredients;npass_chem_all;pubchem
Covalent Unit Count 1.0
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
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 1.0
Prediction Hob 0.0
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
Xlogp 1.7
Defined Bond Stereocenter Count 1.0
Molecular Formula C29H32O11