(2S,3R,4S,5S,6R)-2-[[(2R,3S)-3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 14757896
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 177.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 684.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(2R,3S)-3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C24H30O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IBKHAIJVZGYPDV-MTGIANMYSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.165 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.903 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[[(2R,3S)-3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 510.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9409170666666675 |
| Inchi | InChI=1S/C24H30O12/c1-31-11-6-14-12(15(7-11)35-24-22(30)21(29)20(28)18(9-25)36-24)8-13(26)23(34-14)10-4-16(32-2)19(27)17(5-10)33-3/h4-7,13,18,20-30H,8-9H2,1-3H3/t13-,18+,20+,21-,22+,23+,24+/m0/s1 |
| Smiles | COC1=CC2=C(C[C@@H]([C@H](O2)C3=CC(=C(C(=C3)OC)O)OC)O)C(=C1)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 Salicina (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Achillea Wilhelmsii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Backhousia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Blighia Welwitschii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cunninghamia Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dioscorea Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Juniperus Ashei (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Kalanchoe Blossfeldiana (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Sassafras Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Tanacetum Nubigenum (Plant) Rel Props:Source_db:cmaup_ingredients