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Salvianolic acid B

PubChem CID: 6451084

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Compound Synonyms Salvianolic acid B, Lithospermic acid B, Danfensuan B, 121521-90-2, Dan Shen Suan B, Monardic acid B, 115939-25-8, UNII-C1GQ844199, C1GQ844199, (2R)-2-[(E)-3-[(2S,3S)-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, CHEMBL1615434, CHEBI:134301, ZINC-49538628, 3-Benzofurancarboxylic acid,4-[(1E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propenyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-,3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl] ester, (2R,3R)-, (2S,3S)-4-((1E)-3-((1R)-1-CARBOXY-2-(3,4-DIHYDROXYPHENYL)ETHOXY)-3-OXO-1-PROPEN-1-YL)-2-(3,4-DIHYDROXYPHENYL)-2,3-DIHYDRO-7-HYDROXY-3-BENZOFURANCARBOXYLIC ACID 3-((1R)-1-CARBOXY-2-(3,4-DIHYDROXYPHENYL)ETHYL) ESTER, 3-(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-benzofurancarboxylate (2S-(2alpha,3beta(S*),4(E(S*))))-, SALVIANOLIC ACID B (USP-RS), SALVIANOLIC ACID B [USP-RS], SalB, (2R)-2-({(2E)-3-[(2S,3S)-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, (R)-2-(((2S,3S)-4-((E)-3-((R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxoprop-1-en-1-yl)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carbonyl)oxy)-3-(3,4-dihydroxyphenyl)propanoic acid, 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-, 3-(1-carboxy-2-(3,4-dihydroxyphenyl)ethyl) ester, (2S-(2alpha,3beta(S*),4(E(S*))))-, (2R)-2-(((2E)-3-((2S,3S)-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, (2R)-2-{[(2E)-3-[(2S,3S)-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, (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-[(1R)-1-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-2-oxo-ethoxy]carbonyl-7-hydroxy-2,3-dihydrobenzofuran-4-yl]prop-2-enoyl]oxy-propanoic acid, Salvianolic acid B?, Salvianolic acid B (Standard), SCHEMBL19512041, GTPL13515, HY-N1362R, DTXSID201031347, GLXC-19121, HY-N1362, SALVIANOLIC ACID B [WHO-DD], BDBM50587725, AKOS037514825, CCG-270402, CS-5615, Salvianolic acid B, >=94% (HPLC), Salvianolic acid B, analytical standard, 1ST40059, 4-{(E)-2-[1-Carboxy-2-(3,4-dihydroxy-phenyl)-ethoxycarbonyl]-vinyl}-2-(3,4-dihydroxy-phenyl)-7-hydroxy-2,3-dihydro-benzofuran-3-carboxylic acid 2-carboxy-3-(3,4-dihydroxy-phenyl)-propyl ester, A3191, S4735, Q27275057, SALVIANOLIC ACID B (CONSTITUENT OF CHINESE SALVIA), SALVIANOLIC ACID B (CONSTITUENT OF CHINESE SALVIA) [DSC], Salvianolic acid B, European Pharmacopoeia (EP) Reference Standard, Salvianolic acid B, United States Pharmacopeia (USP) Reference Standard, (R)-2-(((2S,3S)-4-((E)-3-((R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxoprop-1-en-1-yl)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carbonyl)oxy)-3-(3,4-dihydroxyphenyl)propanoicacid, 3-Benzofurancarboxylic acid, 4-[(1E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propen-1-yl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-, 3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl] ester, (2S,3S)-
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 278.0
Hydrogen Bond Donor Count 9.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC(CCCC1CCCCC1)CCC1CCCC2CC(C3CCCCC3)C(C(C)CCCC3CCCCC3)C12
Np Classifier Class Neolignans
Deep Smiles O=CO[C@@H]C=O)O))Ccccccc6)O))O))))))))/C=C/cccccc6[C@H]C=O)O[C@@H]C=O)O))Ccccccc6)O))O)))))))))[C@H]O5)cccccc6)O))O)))))))))O
Heavy Atom Count 52.0
Classyfire Class 2-arylbenzofuran flavonoids
Scaffold Graph Node Level OC(CCC1CCCC2OC(C3CCCCC3)C(C(O)OCCC3CCCCC3)C12)OCCC1CCCCC1
Isotope Atom Count 0.0
Molecular Complexity 1290.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (2R)-2-[(E)-3-[(2S,3S)-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
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 4.0
Gsk 4 400 Rule False
Molecular Formula C36H30O16
Scaffold Graph Node Bond Level O=C(C=Cc1cccc2c1C(C(=O)OCCc1ccccc1)C(c1ccccc1)O2)OCCc1ccccc1
Prediction Swissadme 0.0
Inchi Key SNKFFCBZYFGCQN-VWUOOIFGSA-N
Silicos It Class Moderately soluble
Fcsp3 0.1666666666666666
Rotatable Bond Count 14.0
Synonyms lithospermic acid b
Esol Class Poorly soluble
Functional Groups CC(=O)O, CC(=O)OC, c/C=C/C(=O)OC, cO, cOC
Compound Name Salvianolic acid B
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
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 False
Esol -6.2078832615384645
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)/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
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule False
Np Classifier Superclass Lignans

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