Summary

IMPPAT Phytochemical identifier: IMPHY009252

Phytochemical name: Salvianin

Synonymous chemical names:
salvianin

External chemical identifiers:
CID:25195385, ChEBI:32115

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Chemical structure information

SMILES:
OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](COC(=O)/C=C/c4ccc(c(c4)O)O)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)CC(=O)O)O)O

InChI:
InChI=1S/C42H40O24/c43-19-5-3-18(4-6-19)39-26(63-41-37(57)35(55)34(54)27(64-41)15-59-31(51)8-2-17-1-7-22(45)23(46)9-17)12-21-24(61-39)10-20(44)11-25(21)62-42-38(58)36(56)40(66-33(53)14-30(49)50)28(65-42)16-60-32(52)13-29(47)48/h1-12,27-28,34-38,40-42,54-58H,13-16H2,(H5-,43,44,45,46,47,48,49,50,51)/p+1/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1

InChIKey:
PJBHNEIXNNZROX-QBMVVDGVSA-O

DeepSMILES:
OC=O)CC=O)OC[C@H]O[C@@H]OcccO)ccc6ccO[C@@H]O[C@H]COC=O)/C=C/cccccc6)O))O))))))))))[C@H][C@@H][C@H]6O))O))O))))))c[o+]6)cccccc6))O)))))))))))))))[C@@H][C@H][C@@H]6OC=O)CC=O)O))))))O))O

Functional groups:
CC(=O)O, CC(=O)OC, CO, COC(C)=O, c/C=C/C(=O)OC, cO, cO[C@@H](C)OC, c[o+]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1CCCC(Oc2cc3c(OC4CCCCO4)cccc3[o+]c2-c2ccccc2)O1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CCCC(OC2CC3C(OC4CCCCO4)CCCC3OC2C2CCCCC2)O1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCCC(CC2CC3C(CC4CCCCC4)CCCC3CC2C2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Anthocyanidins

NP-Likeness score: 1.506

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Chemical structure download