(2R)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
PubChem CID: 162990362
Connections displayed (default: 10).
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| Topological Polar Surface Area | 134.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 534.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-(4-hydroxy-3-methoxyphenyl)propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C19H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFSDQICEPLDULQ-QGZVFWFLSA-N |
| Fcsp3 | 0.1578947368421052 |
| Logs | -2.554 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.573 |
| Compound Name | (2R)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-(4-hydroxy-3-methoxyphenyl)propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 374.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.656527888888889 |
| Inchi | InChI=1S/C19H18O8/c1-26-16-9-12(3-6-14(16)21)10-17(19(24)25)27-18(23)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-22H,10H2,1H3,(H,24,25)/t17-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@H](C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bryum Weigelii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fritillaria Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Plectranthus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Salvia Palaestina (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Tulipa Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Vatica Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Walsura Chrysogyne (Plant) Rel Props:Source_db:cmaup_ingredients