(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-hydroxy-5-methoxyphenoxy)oxane-3,4,5-triol
PubChem CID: 101405537
Connections displayed (default: 10).
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| Topological Polar Surface Area | 188.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 551.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-hydroxy-5-methoxyphenoxy)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Molecular Formula | C18H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VHABNKNNMSYNCL-FQXXIRCGSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.657 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.686 |
| Compound Name | (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-hydroxy-5-methoxyphenoxy)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 434.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7072428000000012 |
| Inchi | InChI=1S/C18H26O12/c1-26-9-2-8(20)3-10(4-9)29-16-14(23)13(22)12(21)11(30-16)5-27-17-15(24)18(25,6-19)7-28-17/h2-4,11-17,19-25H,5-7H2,1H3/t11-,12-,13+,14-,15+,16-,17-,18-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Zehntneri (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dorstenia Dinklagei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycine Soja (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sapium Haematospermum (Plant) Rel Props:Source_db:cmaup_ingredients