Isoscoparin 2''-(6-(E)-feruloylglucoside)
PubChem CID: 21722000
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| Compound Synonyms | isoscoparin 2''-[6-(E)-feruloylglucoside], CHEBI:131831, 2''-(6-feruloylglucosyl)isoscoparin, 2''-O-(6-feruloylglucosyl)isoscoparin, 2''-O-[6-(E)-feruloylglucosyl]isoscoparin, isoscoparin 2''-O-[6-(E)-feruloylglucoside], (1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-1-benzopyran-6-yl]-2-O-{6-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}-D-glucitol, [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, 97605-26-0, 2''-O-(6-(E)-feruloylglucosyl)isoscoparin, Isoscoparin 2''-(6-(E)-feruloylglucoside), isoscoparin 2''-O-(6-(E)-feruloylglucoside), ((2R,3S,4S,5R,6S)-6-((2S,3R,4S,5S,6R)-2-(5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-6-yl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, (1S)-1,5-anhydro-1-(5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-1-benzopyran-6-yl)-2-O-(6-O-((2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)-beta-D-glucopyranosyl)-D-glucitol, (6-((2-(5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid, [6-({2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid |
|---|---|
| Topological Polar Surface Area | 301.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C38H40O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DJZOTDSGEBENPL-LWHZWZDQSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.44 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.519 |
| Compound Name | Isoscoparin 2''-(6-(E)-feruloylglucoside) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 800.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 800.216 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 800.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.995671835087723 |
| Inchi | InChI=1S/C38H40O19/c1-51-22-9-15(3-6-17(22)40)4-8-27(44)53-14-26-31(46)33(48)35(50)38(56-26)57-37-34(49)30(45)25(13-39)55-36(37)29-20(43)12-24-28(32(29)47)19(42)11-21(54-24)16-5-7-18(41)23(10-16)52-2/h3-12,25-26,30-31,33-41,43,45-50H,13-14H2,1-2H3/b8-4+/t25-,26-,30-,31-,33+,34+,35-,36+,37-,38+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC(=C(C=C6)O)OC)O)CO)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients