(2R,3S,4S)-4-benzylsulfanyl-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
PubChem CID: 10645351
Connections displayed (default: 10).
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| Topological Polar Surface Area | 136.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 529.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,3S,4S)-4-benzylsulfanyl-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C22H20O6S |
| Prediction Swissadme | 0.0 |
| Inchi Key | YYEFTOIQHQHUQZ-BDTNDASRSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -3.587 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.253 |
| Compound Name | (2R,3S,4S)-4-benzylsulfanyl-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.098 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.098 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5644809448275865 |
| Inchi | InChI=1S/C22H20O6S/c23-14-9-17(26)19-18(10-14)28-21(13-6-7-15(24)16(25)8-13)20(27)22(19)29-11-12-4-2-1-3-5-12/h1-10,20-27H,11H2/t20-,21+,22-/m0/s1 |
| Smiles | C1=CC=C(C=C1)CS[C@@H]2[C@H]([C@H](OC3=CC(=CC(=C23)O)O)C4=CC(=C(C=C4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Simplicifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bowdichia Virgilioides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Centaurea Zuccariniana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cousinia Canescens (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Firmiana Simplex (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Nauclea Parva (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Tetradenia Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Teucrium Scorodonia (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Tinospora Hainanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Titanotrichum Oldhamii (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Uvaria Microcarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Veronica Anagallis (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Waitzia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Wrightia Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients