(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S,2R,3S,4S)-3-hydroxy-4-methyl-1-prop-1-en-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]oxane-3,4,5-triol
PubChem CID: 10569581
Connections displayed (default: 10).
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| Topological Polar Surface Area | 129.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S,2R,3S,4S)-3-hydroxy-4-methyl-1-prop-1-en-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | -1.1 |
| Molecular Formula | C16H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QKTWROSLSKQSBD-YOPUQRQPSA-N |
| Fcsp3 | 0.875 |
| Logs | -1.924 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.576 |
| Compound Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S,2R,3S,4S)-3-hydroxy-4-methyl-1-prop-1-en-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 346.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0242311999999998 |
| Inchi | InChI=1S/C16H26O8/c1-7(2)16-5-4-15(3,24-16)12(21)13(16)23-14-11(20)10(19)9(18)8(6-17)22-14/h8-14,17-21H,1,4-6H2,2-3H3/t8-,9-,10+,11-,12+,13-,14+,15+,16+/m1/s1 |
| Smiles | CC(=C)[C@]12CC[C@](O1)([C@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atroxima Liberica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Linum Crispum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Palafoxia Texana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sanguisorba Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Scutellaria Sieberi (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Smilax Bracteata (Plant) Rel Props:Source_db:cmaup_ingredients