2-(3-Hydroxy-5-methylphenoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
PubChem CID: 59415717
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| Compound Synonyms | SCHEMBL13244498, 2-(3-hydroxy-5-methylphenoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol, 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(3-hydroxy-5-methylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(3-hydroxy-5-methylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Is Pains | False |
| Molecular Formula | C19H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XZPNBJLXZMBECP-UHFFFAOYSA-N |
| Fcsp3 | 0.6842105263157895 |
| Rotatable Bond Count | 6.0 |
| Compound Name | 2-(3-Hydroxy-5-methylphenoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.158 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 448.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 448.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8743360064516132 |
| Inchi | InChI=1S/C19H28O12/c1-7-2-8(21)4-9(3-7)29-19-17(27)15(25)13(23)11(31-19)6-28-18-16(26)14(24)12(22)10(5-20)30-18/h2-4,10-27H,5-6H2,1H3 |
| Smiles | CC1=CC(=CC(=C1)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curculigo Orchioides (Plant) Rel Props:Source_db:cmaup_ingredients