2-[(E)-3-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-1-hydroxy-allyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid
PubChem CID: 49770232
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| Compound Synonyms | 2-[(E)-3-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-1-hydroxy-allyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid |
|---|---|
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(E)-3-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-1-hydroxyprop-2-enoxy]-3-(3,4-dihydroxyphenyl)propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C18H20O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWAOBLPKWKLCGJ-ZZXKWVIFSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -1.471 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.034 |
| Compound Name | 2-[(E)-3-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-1-hydroxy-allyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 364.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.877039230769231 |
| Inchi | InChI=1S/C18H20O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,12,14,16-17,19-23H,9H2,(H,24,25)/b6-3+ |
| Smiles | C1=CC(=CC(C1O)O)/C=C/C(O)OC(CC2=CC(=C(C=C2)O)O)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clerodendranthus Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lycopus Lucidus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Salvia Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Schizonepeta Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients