(2S,4R,6E)-2-hydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione
PubChem CID: 101501319
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 312.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Inchi Key | LJFXISDDRADUAD-HXQBQPMQSA-N |
| Fcsp3 | 0.4411764705882353 |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 51.0 |
| Compound Name | (2S,4R,6E)-2-hydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 718.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 718.211 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 718.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2S,4R,6E)-2-hydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 2.0 |
| Prediction Hob | 0.0 |
| Esol | -3.0031158470588277 |
| Inchi | InChI=1S/C34H38O17/c35-12-19-22(40)24(42)26(44)30(50-19)33(11-15-3-8-17(38)9-4-15)28(46)21(18(39)10-5-14-1-6-16(37)7-2-14)29(47)34(49,32(33)48)31-27(45)25(43)23(41)20(13-36)51-31/h1-10,19-20,22-27,30-31,35-45,49H,11-13H2/b10-5+,21-18+/t19-,20-,22-,23-,24+,25+,26-,27-,30-,31-,33+,34+/m1/s1 |
| Smiles | C1=CC(=CC=C1C[C@]2(C(=O)/C(=C(/C=C/C3=CC=C(C=C3)O)\O)/C(=O)[C@@](C2=O)([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O |
| Xlogp | -1.5 |
| Defined Bond Stereocenter Count | 2.0 |
| Molecular Formula | C34H38O17 |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients