2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohex-4-ene-1,3-dione
PubChem CID: 102200539
Connections displayed (default: 10).
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| Topological Polar Surface Area | 314.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohex-4-ene-1,3-dione |
| Prediction Hob | 0.0 |
| Xlogp | -2.9 |
| Molecular Formula | C27H32O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BQKAMCSHYODWLH-GULDIDOESA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -0.437 |
| Rotatable Bond Count | 8.0 |
| Logd | -1.455 |
| Compound Name | 2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohex-4-ene-1,3-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 644.159 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 644.159 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 644.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -1.5734836666666696 |
| Inchi | InChI=1S/C27H32O18/c28-7-12-15(32)18(35)20(37)25(42-12)44-22-17(34)14(11(31)6-3-9-1-4-10(30)5-2-9)23(39)27(41,24(22)40)45-26-21(38)19(36)16(33)13(8-29)43-26/h1-6,12-13,15-16,18-21,25-26,28-38,41H,7-8H2/b6-3+,14-11?/t12-,13-,15-,16-,18+,19+,20-,21-,25+,26+,27?/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=C2C(=C(C(=O)C(C2=O)(O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients