(1R,3S,5S,6R,7S,8R,10R,12S,13R,14R)-6,7,13,14-tetrahydroxy-12-methyl-2,4,9,11-tetraoxatricyclo[8.4.0.03,8]tetradecane-5-carboxylic acid
PubChem CID: 162953603
Connections displayed (default: 10).
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| Topological Polar Surface Area | 155.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,3S,5S,6R,7S,8R,10R,12S,13R,14R)-6,7,13,14-tetrahydroxy-12-methyl-2,4,9,11-tetraoxatricyclo[8.4.0.03,8]tetradecane-5-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Molecular Formula | C12H18O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GPNBVTXKEGZPLX-NFBQDZRMSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -0.972 |
| Rotatable Bond Count | 1.0 |
| Logd | -1.359 |
| Compound Name | (1R,3S,5S,6R,7S,8R,10R,12S,13R,14R)-6,7,13,14-tetrahydroxy-12-methyl-2,4,9,11-tetraoxatricyclo[8.4.0.03,8]tetradecane-5-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.09 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 322.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.23484920000000026 |
| Inchi | InChI=1S/C12H18O10/c1-2-3(13)4(14)8-11(19-2)21-9-6(16)5(15)7(10(17)18)20-12(9)22-8/h2-9,11-16H,1H3,(H,17,18)/t2-,3-,4+,5+,6-,7-,8+,9+,11+,12+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@@H]2[C@H](O1)O[C@@H]3[C@H]([C@H]([C@H](O[C@@H]3O2)C(=O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Althaea Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aniba Duckei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Conyza Bonariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dictamnus Gymnostylis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Isodon Gesneroides (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Nama Johnstonii (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Sophora Davidii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Virola Sebifera (Plant) Rel Props:Source_db:cmaup_ingredients