ethyl (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-8-carboxylate
PubChem CID: 162997075
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 433.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | ethyl (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-8-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C18H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KDJZPCLLOPNECJ-HNNXBMFYSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -3.672 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.138 |
| Compound Name | ethyl (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-8-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 330.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2116831999999995 |
| Inchi | InChI=1S/C18H18O6/c1-2-23-18(22)16-14(21)9-13(20)12-7-8-15(24-17(12)16)10-3-5-11(19)6-4-10/h3-6,9,15,19-21H,2,7-8H2,1H3/t15-/m0/s1 |
| Smiles | CCOC(=O)C1=C(C=C(C2=C1O[C@@H](CC2)C3=CC=C(C=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acer Caudatifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Sinicus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Baccharis Macraei (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Chrysanthemum Leptophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cynoglossum Formosanum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Daphne Odora (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Eugenia Sandwicensis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Lindera Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Marshallia Graminifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Mikania Goyazensis (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Oxytropis Ochrocephala (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Rumohra Adiantiformis (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Salacia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Serratula Strangulata (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Vernonia Megapotamica (Plant) Rel Props:Source_db:cmaup_ingredients