(2S,3R,4S,5S,6R)-2-[[(1S,3S,3aS,4R,8aS)-3,4-dihydroxy-1,4-dimethyl-2,3,3a,5,6,8a-hexahydroazulen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101938836
Connections displayed (default: 10).
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 541.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(1S,3S,3aS,4R,8aS)-3,4-dihydroxy-1,4-dimethyl-2,3,3a,5,6,8a-hexahydroazulen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C18H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AHBFIAOFVNMQGM-RGLDJICNSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -1.578 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.182 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[[(1S,3S,3aS,4R,8aS)-3,4-dihydroxy-1,4-dimethyl-2,3,3a,5,6,8a-hexahydroazulen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.232666 |
| Inchi | InChI=1S/C18H30O8/c1-17(24)6-4-3-5-9-12(17)10(20)7-18(9,2)26-16-15(23)14(22)13(21)11(8-19)25-16/h3,5,9-16,19-24H,4,6-8H2,1-2H3/t9-,10-,11+,12-,13+,14-,15+,16-,17+,18-/m0/s1 |
| Smiles | C[C@]1(CCC=C[C@H]2[C@H]1[C@H](C[C@]2(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Saltillensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Dasycarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Esenbeckia Hartmanii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Grewia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Salta Triflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Salvia Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Trifolium Montanum (Plant) Rel Props:Source_db:cmaup_ingredients