(E)-3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]prop-2-enoic acid
PubChem CID: 16109839
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 145.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 627.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]prop-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C18H12O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DBBLAWYMYVZKML-DUXPYHPUSA-N |
| Fcsp3 | 0.0 |
| Logs | -3.735 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.802 |
| Compound Name | (E)-3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]prop-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.053 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 356.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.232457815384615 |
| Inchi | InChI=1S/C18H12O8/c19-10-3-1-8(5-12(10)21)15-7-14(23)17-13(22)6-11(20)9(18(17)26-15)2-4-16(24)25/h1-7,19-22H,(H,24,25)/b4-2+ |
| Smiles | C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C(=C3O2)/C=C/C(=O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Afrocarpus Gracilior (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Agave Xylonacantha (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Anthemis Cretica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Antiphiona Pinnatisecta (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Calophyllum Inophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Enicosanthum Cupulare (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Lycopodium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Maackia Tashiroi (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Pseudocyclosorus Subochthodes (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Turnera Diffusa (Plant) Rel Props:Source_db:cmaup_ingredients