(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1S,4R,7R,10S)-10-hydroxy-7-methyl-12-oxatricyclo[5.3.2.01,6]dodec-5-en-4-yl]propan-2-yloxy]oxane-3,4,5-triol
PubChem CID: 21592245
Connections displayed (default: 10).
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| Topological Polar Surface Area | 129.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 665.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1S,4R,7R,10S)-10-hydroxy-7-methyl-12-oxatricyclo[5.3.2.01,6]dodec-5-en-4-yl]propan-2-yloxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C21H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VSFUYBZPSCPTNE-USLHMAKWSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -2.487 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.229 |
| Compound Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1S,4R,7R,10S)-10-hydroxy-7-methyl-12-oxatricyclo[5.3.2.01,6]dodec-5-en-4-yl]propan-2-yloxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 414.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.578869 |
| Inchi | InChI=1S/C21H34O8/c1-19(2,29-18-17(26)16(25)15(24)12(9-22)28-18)11-4-7-21-10-27-20(3,13(21)8-11)6-5-14(21)23/h8,11-12,14-18,22-26H,4-7,9-10H2,1-3H3/t11-,12-,14+,15-,16+,17-,18+,20-,21-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]([C@@]3(C1=C[C@@H](CC3)C(C)(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO2)O |
| Nring | 4.0 |
| 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