7-O-methyl 4-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4,7-dicarboxylate
PubChem CID: 101673970
Connections displayed (default: 10).
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| Topological Polar Surface Area | 251.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 913.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | 7-O-methyl 4-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4,7-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -3.3 |
| Molecular Formula | C23H34O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QBDNAUYUWVKDHB-HNMQKENPSA-N |
| Fcsp3 | 0.8260869565217391 |
| Logs | -0.897 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.56 |
| Compound Name | 7-O-methyl 4-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4,7-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.185 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.185 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 566.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6856558000000021 |
| Inchi | InChI=1S/C23H34O16/c1-34-19(32)8-3-2-7-9(20(33)38-22-17(30)15(28)13(26)10(4-24)36-22)6-35-21(12(7)8)39-23-18(31)16(29)14(27)11(5-25)37-23/h6-8,10-18,21-31H,2-5H2,1H3/t7-,8+,10-,11-,12+,13-,14-,15+,16+,17-,18-,21+,22+,23+/m1/s1 |
| Smiles | COC(=O)[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Kempeana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aframomum Sulcatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Alhagi Persarum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Baillonella Toxisperma (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Castanopsis Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Centaurea Cana (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Decaisnea Fargesii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Dendrobium Crepidatum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Dendrobium Thyrsiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Diospyros Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Hymenaea Courbaril (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Laburnum Watereri (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Montanoa Guatemalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Polygonatum Stenophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Pteris Pacifica (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Senecio Variabilis (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Sutherlandia Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Teucrium Lanigerum (Plant) Rel Props:Source_db:cmaup_ingredients