Salvianic acid B
PubChem CID: 119177
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Salvianolic acid B, 121521-90-2, 115939-25-8, Salvianic acid B, 2-[3-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid, (2R)-2-{[(2E)-3-[(2R,3R)-3-{[(1R)-1-CARBOXY-2-(3,4-DIHYDROXYPHENYL)ETHOXY]CARBONYL}-2-(3,4-DIHYDROXYPHENYL)-7-HYDROXY-2,3-DIHYDRO-1-BENZOFURAN-4-YL]PROP-2-ENOYL]OXY}-3-(3,4-DIHYDROXYPHENYL)PROPANOIC ACID, BCP12410, DB-041295, NS00018034, 115939-25-8, Lithospermic acid B, Danfensuan B, Salvianic acid B, (2r-(2a,3b-(r*),4(e(r*))))-3-benzofurancarboxylic acid 4-(3-(1-carboxy-2-(3,4-dihydroxy-phenyl) ethoxy)-3-oxo-1-propenyl)-2-(3,4-dihydrophenyl)-2,3-dihydro-7-hydroxyl-3-(1-carboxy-2-(3,4-dihydroxyphenyl) ethyl) ester, 2-(4-{3-[1-CARBOXY-2-(3,4-DIHYDROXYPHENYL)ETHOXY]-3-OXOPROP-1-EN-1-YL}-2-(3,4-DIHYDROXYPHENYL)-7-HYDROXY-2,3-DIHYDRO-1-BENZOFURAN-3-CARBONYLOXY)-3-(3,4-DIHYDROXYPHENYL)PROPANOIC ACID |
|---|---|
| Topological Polar Surface Area | 278.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid |
| Prediction Hob | 0.0 |
| Class | 2-arylbenzofuran flavonoids |
| Xlogp | 4.0 |
| Superclass | Phenylpropanoids and polyketides |
| Molecular Formula | C36H30O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SNKFFCBZYFGCQN-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.88 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.836 |
| Synonyms | 2-(4-{3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoate, Lithospermic acid b, Monardic acid b, Salvianolate b |
| Compound Name | Salvianic acid B |
| Kingdom | Organic compounds |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -6.220382461538465 |
| Inchi | InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48) |
| Smiles | C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 2-arylbenzofuran flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients