2-[[4-[(E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]-hydroxymethoxy]-3-(3,4-dihydroxyphenyl)propanoic acid
PubChem CID: 56677421
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| Compound Synonyms | BDBM50414251 |
|---|---|
| Topological Polar Surface Area | 281.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[4-[(E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]-hydroxymethoxy]-3-(3,4-dihydroxyphenyl)propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C36H32O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YLSNESYAOIRZEA-XBXARRHUSA-N |
| Fcsp3 | 0.1944444444444444 |
| Logs | -4.353 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.211 |
| Compound Name | 2-[[4-[(E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]-hydroxymethoxy]-3-(3,4-dihydroxyphenyl)propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 720.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 720.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 720.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.955681661538463 |
| Inchi | InChI=1S/C36H32O16/c37-20-13-18(4-8-30(44)50-28(34(45)46)11-16-1-5-21(38)24(41)9-16)31-27(15-20)51-33(19-3-7-23(40)26(43)14-19)32(31)36(49)52-29(35(47)48)12-17-2-6-22(39)25(42)10-17/h1-10,13-15,28-29,32-33,36-43,49H,11-12H2,(H,45,46)(H,47,48)/b8-4+ |
| Smiles | C1=CC(=C(C=C1CC(C(=O)O)OC(C2C(OC3=CC(=CC(=C23)/C=C/C(=O)OC(CC4=CC(=C(C=C4)O)O)C(=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Serra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Salvia Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients