2-[(Z)-3-[2-[(E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-2-yl]-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
PubChem CID: 102120844
Connections displayed (default: 10).
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| Topological Polar Surface Area | 289.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(Z)-3-[2-[(E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-2-yl]-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C36H30O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SOXUSBQFIOBYJU-KPGDJPAXSA-N |
| Fcsp3 | 0.1111111111111111 |
| Logs | -3.667 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.107 |
| Compound Name | 2-[(Z)-3-[2-[(E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-2-yl]-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 718.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 718.153 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 718.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.444182461538464 |
| Inchi | InChI=1S/C36H30O16/c37-22-6-1-17(12-26(22)41)11-21(36(50)52-30(35(48)49)16-19-3-8-24(39)28(43)14-19)32-20(4-9-25(40)33(32)45)5-10-31(44)51-29(34(46)47)15-18-2-7-23(38)27(42)13-18/h1-14,29-30,37-43,45H,15-16H2,(H,46,47)(H,48,49)/b10-5-,21-11+ |
| Smiles | C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C\C2=C(C(=C(C=C2)O)O)/C(=C\C3=CC(=C(C=C3)O)O)/C(=O)OC(CC4=CC(=C(C=C4)O)O)C(=O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients