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 |
|---|---|
| Topological Polar Surface Area | 153.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 843.0 |
| Database Name | cmaup_ingredients;pubchem |
| 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 |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Is Pains | False |
| Molecular Formula | C31H34O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UYNCCRHOWNHDMT-AATRIKPKSA-N |
| Fcsp3 | 0.3225806451612903 |
| Rotatable Bond Count | 13.0 |
| Compound Name | Buddlenol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.21 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 582.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 582.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| 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 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients