Magnesium Lithospermate B
PubChem CID: 6918234
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| Compound Synonyms | Magnesium tanshinoate B, Magnesium lithospermate B, Magnesium salvianolate B, 8V4R1E4C5Y, Lithospermate B, magnesium, (2R)-2-[(E)-3-[(2S,3S)-3-[(1R)-1-carboxylato-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)propanoate, magnesium, (2R)-2-((E)-3-((2S,3S)-3-((1R)-1-carboxylato-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)propanoate, UNII-8V4R1E4C5Y, Magnesium lithospermic acid b, CHEMBL39993, Lithospermic acid B magnesium salt, MAGNESIUM LITHOSPERMATE B [INCI], MAGNESIUM TANSHINOATE B [WHO-DD], Q27271065, 3-BENZOFURANCARBOXYLIC ACID, 4-(3-(1-CARBOXY-2-(3,4-DIHYDROXYPHENYL)ETHOXY)-3-OXO-1-PROPENYL)-2-(3,4-DIHYDROXYPHENYL)-2,3-DIHYDRO-7-HYDROXY-, 1-CARBOXY-2-(3,4-DIHYDROXYPHENYL)ETHYL ESTER, MAGNESIUM COMPLEX, (2S-(2ALPHA,3BETA(S*),4(E(S*))))-, MAGNESIUM, ((1R)-1-(CARBOXY-.KAPPA.O)-2-(3,4-DIHYDROXYPHENYL)ETHYL (2S,3S)-4-((1E)-3-((1R)-1-(CARBOXY-.KAPPA.O)-2-(3,4-DIHYDROXYPHENYL)ETHOXY)-3-(OXO-.KAPPA.O)-1-PROPENYL)-2-(3,4-DIHYDROXYPHENYL)-2,3-DIHYDRO-7-HYDROXY-3-BENZOFURANCARBOXYLATO(2-)-.KAPPA.O3')-, (T-4)-, Magnesium, (1-carboxy-2-(3,4-dihydroxyphenyl)ethyl 4-(3-(1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxo-1-propenyl)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-3-benzofurancarboxylato(2-))-, (T-4-(2S-(2alpha,3beta(S*),4(E(S*)))))- |
|---|---|
| Topological Polar Surface Area | 284.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | Q72547 |
| Iupac Name | magnesium, (2R)-2-[(E)-3-[(2S,3S)-3-[(1R)-1-carboxylato-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)propanoate |
| Prediction Hob | 0.0 |
| Molecular Formula | C36H28MgO16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ANUBYMNVOPVATP-LKYMKJHQSA-L |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.256 |
| Rotatable Bond Count | 12.0 |
| Logd | -0.856 |
| Compound Name | Magnesium Lithospermate B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 740.123 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 740.123 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 740.9 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C36H30O16.Mg/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), /q, +2/p-2/b10-5+, /t27-,28-,31+,32-, /m1./s1 |
| Smiles | C1=CC(=C(C=C1C[C@H](C(=O)[O-])OC(=O)/C=C/C2=C3[C@@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)[O-])O)O.[Mg+2] |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all