1-[3-[[3-acetyl-2-hydroxy-4-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-2,4-dihydroxy-6-methoxyphenyl]ethanone
PubChem CID: 22524198
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 213.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | LRVSUSHNMPNSDW-JYFZDFQZSA-N |
| Fcsp3 | 0.44 |
| Rotatable Bond Count | 9.0 |
| Heavy Atom Count | 38.0 |
| Compound Name | 1-[3-[[3-acetyl-2-hydroxy-4-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-2,4-dihydroxy-6-methoxyphenyl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.169 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 810.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 538.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-[3-[[3-acetyl-2-hydroxy-4-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-2,4-dihydroxy-6-methoxyphenyl]ethanone |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -3.4672966105263168 |
| Inchi | InChI=1S/C25H30O13/c1-9(27)18-15(35-3)6-13(29)11(20(18)30)5-12-14(7-16(36-4)19(10(2)28)21(12)31)37-25-24(34)23(33)22(32)17(8-26)38-25/h6-7,17,22-26,29-34H,5,8H2,1-4H3/t17-,22-,23-,24-,25-/m1/s1 |
| Smiles | CC(=O)C1=C(C=C(C(=C1O)CC2=C(C(=C(C=C2O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O)OC)C(=O)C)O)O)OC |
| Xlogp | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C25H30O13 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Ebracteolata (Plant) Rel Props:Source_db:cmaup_ingredients