(1R,3S,5S,6R,7S,8R,10R,12S,13R,14R)-7-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6,13,14-trihydroxy-12-methyl-2,4,9,11-tetraoxatricyclo[8.4.0.03,8]tetradecane-5-carboxylic acid
PubChem CID: 162842866
Connections displayed (default: 10).
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| Topological Polar Surface Area | 251.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 779.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (1R,3S,5S,6R,7S,8R,10R,12S,13R,14R)-7-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6,13,14-trihydroxy-12-methyl-2,4,9,11-tetraoxatricyclo[8.4.0.03,8]tetradecane-5-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -3.8 |
| Molecular Formula | C18H26O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QWWWBLPKYYPPLX-VRNJEXTASA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -0.856 |
| Rotatable Bond Count | 4.0 |
| Logd | -1.365 |
| Compound Name | (1R,3S,5S,6R,7S,8R,10R,12S,13R,14R)-7-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6,13,14-trihydroxy-12-methyl-2,4,9,11-tetraoxatricyclo[8.4.0.03,8]tetradecane-5-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.122 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 498.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.27831800000000073 |
| Inchi | InChI=1S/C18H26O16/c1-2-3(19)5(21)12-17(29-2)34-13-9(8(24)11(15(27)28)32-18(13)33-12)30-16-7(23)4(20)6(22)10(31-16)14(25)26/h2-13,16-24H,1H3,(H,25,26)(H,27,28)/t2-,3-,4-,5+,6-,7+,8+,9-,10-,11-,12+,13+,16+,17+,18+/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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O |
| Nring | 4.0 |
| 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