Summary

IMPPAT Phytochemical identifier: IMPHY004608

Phytochemical name: Salvianolic acid A

Synonymous chemical names:
salvianolic acid, salvianolic acid a

External chemical identifiers:
CID:5281793, ChEMBL:CHEMBL457077, ChEBI:9017, ZINC:ZINC000004098737, FDASRS:51622542XO, SureChEMBL:SCHEMBL19235589, MolPort-006-395-922

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Chemical structure information

SMILES:
O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1/C=C/c1ccc(c(c1)O)O)O)O

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+/t23-/m1/s1

InChIKey:
YMGFTDKNIWPMGF-UCPJVGPRSA-N

DeepSMILES:
O=CO[C@@H]C=O)O))Ccccccc6)O))O))))))))/C=C/cccccc6/C=C/cccccc6)O))O))))))))O))O

Functional groups:
CC(=O)O, c/C=C/C(=O)OC, c/C=C/c, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1C=Cc1ccccc1)OCCc1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1CCC1CCCCC1)OCCC1CCCCC1

Scaffold Graph level:
CC(CCCC1CCCCC1)CCC1CCCCC1CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Stilbenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Stilbenoids, Lignans

NP Classifier Class: Monomeric stilbenes, Stilbenolignans

NP-Likeness score: 1.147

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Chemical structure download