(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[3-[(Z)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-4-hydroxyphenyl]prop-2-enoyl]oxypropanoic acid
PubChem CID: 45258781
Connections displayed (default: 10).
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| Topological Polar Surface Area | 200.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 932.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[3-[(Z)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-4-hydroxyphenyl]prop-2-enoyl]oxypropanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C28H24O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJELHBDMWUGMOW-FOWWGYAWSA-N |
| Fcsp3 | 0.1071428571428571 |
| Logs | -3.338 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.055 |
| Compound Name | (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[3-[(Z)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-4-hydroxyphenyl]prop-2-enoyl]oxypropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 552.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.339076000000002 |
| Inchi | InChI=1S/C28H24O12/c1-38-28(37)25(14-17-4-7-19(30)22(33)11-17)39-23-12-15(2-8-20(23)31)5-9-26(34)40-24(27(35)36)13-16-3-6-18(29)21(32)10-16/h2-12,14,24,29-33H,13H2,1H3,(H,35,36)/b9-5+,25-14-/t24-/m1/s1 |
| Smiles | COC(=O)/C(=C/C1=CC(=C(C=C1)O)O)/OC2=C(C=CC(=C2)/C=C/C(=O)O[C@H](CC3=CC(=C(C=C3)O)O)C(=O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycopus Lucidus (Plant) Rel Props:Source_db:cmaup_ingredients