(1S,5R,8R)-1,5-dimethyl-8-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-6-oxabicyclo[3.2.1]octan-3-one
PubChem CID: 44470459
Connections displayed (default: 10).
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| Topological Polar Surface Area | 126.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,5R,8R)-1,5-dimethyl-8-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-6-oxabicyclo[3.2.1]octan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C19H32O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NHBZLCKNKDGZTQ-LJYGAXLVSA-N |
| Fcsp3 | 0.9473684210526316 |
| Logs | -1.808 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.049 |
| Compound Name | (1S,5R,8R)-1,5-dimethyl-8-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-6-oxabicyclo[3.2.1]octan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4366334000000003 |
| Inchi | InChI=1S/C19H32O8/c1-10(26-17-16(24)15(23)14(22)12(8-20)27-17)4-5-13-18(2)6-11(21)7-19(13,3)25-9-18/h10,12-17,20,22-24H,4-9H2,1-3H3/t10-,12-,13-,14-,15+,16-,17-,18-,19-/m1/s1 |
| Smiles | C[C@H](CC[C@@H]1[C@@]2(CC(=O)C[C@]1(OC2)C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calodendrum Capense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Croton Caudatus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Elaeocarpus Fuscoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Jacobaea Adonidifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Macaranga Tanarius (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Meconopsis Horridula (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Oxera Splendida (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Stevia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Swartzia Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Vitex Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients