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Buddlenol A

PubChem CID: 50909267

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Compound Synonyms buddlenol A, bmse010378, CHEBI:86592, 97399-78-5, G-(t8?O?4)-S-(8?5)-G', (2E)-3-[2-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal, (E)-3-[2-[4-[2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-1-(hydroxymethyl)ethoxy]-3,5-dimethoxy-phenyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl]prop-2-enal, (2E)-3-(2-(4-((1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl)oxy)-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)prop-2-enal, (E)-3-((2R,3S)-2-(4-(1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl)oxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)prop-2-enal, (E)-3-(2-(4-(2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-1-(hydroxymethyl)ethoxy)-3,5-dimethoxy-phenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl)prop-2-enal, (E)-3-[(2R,3S)-2-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal, CHEBI:139313, G(8-O-4)S(8-5)G', G(8--O--4)S(8--5)G', Q27159274, 3-(2-{4-[2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)1-hydroxymethylethoxy]-3,5-dimethoxy-phenyl}-3-hydroxymethyl-7-methoxy-2,3-dihydrobenzofuran-5-yl)-propenal, 3-[2,3-Dihydro-2-[4-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)ethoxy]-3,5-dimethoxyphenyl]-3-hydroxymethyl-7-methoxybenzofuran-5-yl]propenal
Prediction Swissadme 0.0
Topological Polar Surface Area 153.0
Hydrogen Bond Donor Count 4.0
Inchi Key UYNCCRHOWNHDMT-AATRIKPKSA-N
Fcsp3 0.3225806451612903
Rotatable Bond Count 13.0
Heavy Atom Count 42.0
Compound Name Buddlenol A
Prediction Hob Swissadme 0.0
Exact Mass 582.21
Formal Charge 0.0
Monoisotopic Mass 582.21
Isotope Atom Count 0.0
Molecular Complexity 843.0
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 582.6
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 0.0
Iupac Name (E)-3-[2-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 1.0
Prediction Hob 0.0
Esol -4.284675257142858
Inchi InChI=1S/C31H34O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h5-14,21,27-29,33-36H,15-16H2,1-4H3/b6-5+
Smiles COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)/C=C/C=O
Xlogp 2.2
Defined Bond Stereocenter Count 1.0
Molecular Formula C31H34O11

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