(2S,3R,4S,5S,6R)-2-[(3S,6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 44559174
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| Compound Synonyms | CHEMBL469619 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 411.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(3S,6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C16H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NEZCMGYOACDFPH-ZQMBXQQMSA-N |
| Fcsp3 | 0.75 |
| Logs | -1.207 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.086 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(3S,6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 332.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.2972366000000004 |
| Inchi | InChI=1S/C16H28O7/c1-4-16(3,7-5-6-10(2)8-17)23-15-14(21)13(20)12(19)11(9-18)22-15/h4,6,11-15,17-21H,1,5,7-9H2,2-3H3/b10-6+/t11-,12-,13+,14-,15+,16-/m1/s1 |
| Smiles | C/C(=C\CC[C@@](C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/CO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Zuccarini (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chamaecyparis Pisifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hymenoxys Microcephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Saussurea Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Schefflera Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Tecoma Heptaphylla (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Tithonia Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all