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(+)-(7''S,8S,8'R,8''S)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-oxy-8,8'-sesquineolignan-7''-ol

PubChem CID: 53344595

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Compound Synonyms CHEBI:68153, (+)-(7''S,8S,8'R,8''S)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-oxy-8,8'-sesquineolignan-7''-ol, 4-[(1S,2S)-1-Hydroxy-2-{4-[(2R,3S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2,6-dimethoxyphenoxy}propyl]-2-methoxyphenol, 4-((1S,2S)-1-hydroxy-2-(4-((2R,3S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl)-2,6-dimethoxyphenoxy)propyl)-2-methoxyphenol, 4-((2S,3R)-4-(4-((1S,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl)oxy-3,5-dimethoxyphenyl)-2,3-dimethylbutyl)-2-methoxyphenol, 4-[(2S,3R)-4-[4-[(1S,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-2,3-dimethylbutyl]-2-methoxyphenol, CHEMBL1812647, Q27136643
Topological Polar Surface Area 107.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 39.0
Isotope Atom Count 0.0
Molecular Complexity 680.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name 4-[(2S,3R)-4-[4-[(1S,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-2,3-dimethylbutyl]-2-methoxyphenol
Prediction Hob 0.0
Xlogp 6.1
Molecular Formula C31H40O8
Prediction Swissadme 0.0
Inchi Key SXBVVAJDHDRCBF-RIDHQVKPSA-N
Fcsp3 0.4193548387096774
Logs -4.572
Rotatable Bond Count 13.0
Logd 4.187
Compound Name (+)-(7''S,8S,8'R,8''S)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-oxy-8,8'-sesquineolignan-7''-ol
Prediction Hob Swissadme 0.0
Exact Mass 540.272
Formal Charge 0.0
Monoisotopic Mass 540.272
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 540.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -6.550087061538464
Inchi InChI=1S/C31H40O8/c1-18(12-21-8-10-24(32)26(14-21)35-4)19(2)13-22-15-28(37-6)31(29(16-22)38-7)39-20(3)30(34)23-9-11-25(33)27(17-23)36-5/h8-11,14-20,30,32-34H,12-13H2,1-7H3/t18-,19+,20-,30+/m0/s1
Smiles C[C@@H](CC1=CC(=C(C=C1)O)OC)[C@H](C)CC2=CC(=C(C(=C2)OC)O[C@@H](C)[C@H](C3=CC(=C(C=C3)O)OC)O)OC
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Machilus Robusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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