(2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-3,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 129716155
Connections displayed (default: 10).
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| Topological Polar Surface Area | 158.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-3,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C19H30O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PKWMURGVCHGUKQ-NSIVTLKISA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -1.396 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.158 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-3,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 418.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5113252482758628 |
| Inchi | InChI=1S/C19H30O10/c1-19(2,25)6-5-9-16(27-4)10(21)7-11(26-3)17(9)29-18-15(24)14(23)13(22)12(8-20)28-18/h7,12-15,18,20-25H,5-6,8H2,1-4H3/t12-,13-,14+,15-,18+/m1/s1 |
| Smiles | CC(C)(CCC1=C(C(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)O)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Karakolicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coriaria Myrtifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients