1-[2-hydroxy-6-methoxy-3-methyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone
PubChem CID: 21550816
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 205.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | MLDVGBARRHTICX-BKBMAWTISA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 34.0 |
| Compound Name | 1-[2-hydroxy-6-methoxy-3-methyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.169 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 679.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 490.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 1-[2-hydroxy-6-methoxy-3-methyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -1.226427835294119 |
| Inchi | InChI=1S/C21H30O13/c1-7-10(4-11(30-3)13(8(2)22)14(7)24)33-21-19(29)17(27)16(26)12(34-21)6-32-20-18(28)15(25)9(23)5-31-20/h4,9,12,15-21,23-29H,5-6H2,1-3H3/t9-,12-,15-,16-,17-,18-,19-,20+,21-/m1/s1 |
| Smiles | CC1=C(C(=C(C=C1O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@@H]([C@@H](CO3)O)O)O)O)O)O)OC)C(=O)C)O |
| Xlogp | -2.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C21H30O13 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Ebracteolata (Plant) Rel Props:Source_db:cmaup_ingredients