(Q105144255)

English

(2R,3R)-6-[(E)-3-[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid

chemical compound

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instance of

type of chemical entity

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subclass of

6-[3-[1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

(2R,3R)-7-[(1E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

538.111126144 dalton

1 reference

2 references

inferred from InChIKey

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

cis-Salvianolic acid J

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₇H₂₂O₁₂

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canonical SMILES

O=C(OC(C(=O)O)CC1=CC=C(O)C(O)=C1)C=CC2=CC=C3OC(C4=CC=C(O)C(O)=C4)C(OC3=C2)C(=O)O

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isomeric SMILES

O=C(/C=C/c1ccc2c(c1)O[C@@H](C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@@H](Cc1ccc(O)c(O)c1)C(=O)O

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found in taxon

Clinopodium chinense

1 reference

stated in

Matrix metalloproteinase-2 inhibitors from Clinopodium chinense var. parviflorum

Lycopus asper

1 reference

stated in

Hyaluronidase inhibitors from Takuran, Lycopus lucidus

Lycopus lucidus

1 reference

stated in

Hyaluronidase inhibitors from Takuran, Lycopus lucidus

Salvia flava

1 reference

stated in

Salvianolic acid J, a depside from Salvia flava

Identifiers

InChI

InChI=1S/C27H22O12/c28-16-5-1-14(9-18(16)30)11-22(26(33)34)37-23(32)8-3-13-2-7-20-21(10-13)39-25(27(35)36)24(38-20)15-4-6-17(29)19(31)12-15/h1-10,12,22,24-25,28-31H,11H2,(H,33,34)(H,35,36)/b8-3+/t22-,24+,25+/m0/s1

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InChIKey

KPKHMGUZUPELJC-VIIBYJDYSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

KPKHMGUZUPELJC-VIIBYJDYSA-N

(Q105144255)

(2R,3R)-6-[(E)-3-[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid

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