[(2S,3R,4S,5S)-2-[(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 21579173
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 312.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Inchi Key | FBBKXUQEUJYJAW-LXUWXYTASA-N |
| Fcsp3 | 0.3142857142857143 |
| Rotatable Bond Count | 10.0 |
| Heavy Atom Count | 54.0 |
| Compound Name | [(2S,3R,4S,5S)-2-[(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 758.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 758.169 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 758.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3R,4S,5S)-2-[(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -4.311037081481486 |
| Inchi | InChI=1S/C35H34O19/c36-11-23-27(46)29(48)33(54-34-32(26(45)21(43)12-49-34)52-24(44)6-2-13-1-4-16(38)18(40)7-13)35(51-23)53-31-28(47)25-20(42)9-15(37)10-22(25)50-30(31)14-3-5-17(39)19(41)8-14/h1-10,21,23,26-27,29,32-43,45-46,48H,11-12H2/b6-2+/t21-,23+,26-,27-,29-,32+,33+,34-,35-/m0/s1 |
| Smiles | C1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O |
| Xlogp | 0.8 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C35H34O19 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Tectorum (Plant) Rel Props:Source_db:cmaup_ingredients