Salvianolicacid A
PubChem CID: 6124301
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| Compound Synonyms | Salvianolicacid A, 3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]prop-2-enoyl]oxypropanoic acid, 3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-3,4-dihydroxy-phenyl]prop-2-enoyl]oxy-propanoic acid, SCHEMBL10041475, SCHEMBL19953494, AKOS015965219, AC-20308, AC-34123, Benzenepropanoic acid, a-[[(2E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]-1-oxo-2-propenyl]oxy]-3,4-dihydroxy- |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 798.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]prop-2-enoyl]oxypropanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C26H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMGFTDKNIWPMGF-AGYDPFETSA-N |
| Fcsp3 | 0.0769230769230769 |
| Logs | -3.203 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.494 |
| Compound Name | Salvianolicacid A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 494.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.151202400000001 |
| Inchi | InChI=1S/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)/b6-1+,10-5+ |
| 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)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tournefortia Sarmentosa (Plant) Rel Props:Source_db:cmaup_ingredients