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Lysidiside E

PubChem CID: 45481961

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Compound Synonyms lysidiside E, (2S,3R,4R,5R,6S)-2-((2S,3R,4S,5R)-4,5-dihydroxy-2-(3-hydroxy-5-((E)-2-(4-hydroxyphenyl)ethenyl)phenoxy)oxan-3-yl)oxy-6-methyloxane-3,4,5-triol, (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol, CHEMBL575437, 960198-84-9
Topological Polar Surface Area 179.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 36.0
Isotope Atom Count 0.0
Molecular Complexity 714.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id n.a.
Iupac Name (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 0.3
Molecular Formula C25H30O11
Prediction Swissadme 0.0
Inchi Key HMYSHADLMCHJFF-VYXPBXMQSA-N
Fcsp3 0.44
Logs -2.788
Rotatable Bond Count 6.0
Logd 1.192
Compound Name Lysidiside E
Prediction Hob Swissadme 0.0
Exact Mass 506.179
Formal Charge 0.0
Monoisotopic Mass 506.179
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 506.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 1.0
Esol -3.0136914666666677
Inchi InChI=1S/C25H30O11/c1-12-19(29)21(31)22(32)24(34-12)36-23-20(30)18(28)11-33-25(23)35-17-9-14(8-16(27)10-17)3-2-13-4-6-15(26)7-5-13/h2-10,12,18-32H,11H2,1H3/b3-2+/t12-,18+,19-,20-,21+,22+,23+,24-,25-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3=CC(=CC(=C3)O)/C=C/C4=CC=C(C=C4)O)O)O)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 1.0