methyl (2R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-(4-hydroxy-3-methoxyphenyl)propanoate
PubChem CID: 162860579
Connections displayed (default: 10).
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| Topological Polar Surface Area | 123.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (2R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-(4-hydroxy-3-methoxyphenyl)propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H20O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CPORMIMGIWXPRH-KRZKXXONSA-N |
| Fcsp3 | 0.2 |
| Logs | -2.769 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.023 |
| Compound Name | methyl (2R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-(4-hydroxy-3-methoxyphenyl)propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.873649257142857 |
| Inchi | InChI=1S/C20H20O8/c1-26-17-10-13(4-7-15(17)22)11-18(20(25)27-2)28-19(24)8-5-12-3-6-14(21)16(23)9-12/h3-10,18,21-23H,11H2,1-2H3/b8-5+/t18-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@H](C(=O)OC)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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 Plantago Cornuti (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Plectranthus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Salvia Palaestina (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Tulipa Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Vatica Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Walsura Chrysogyne (Plant) Rel Props:Source_db:cmaup_ingredients