ChemFOnt: Showing chemical card for Salvianolic acid L (CFc000018298)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:08:41 UTC

Chemfont ID

CFc000018298

Molecule Identification

Common Name

Salvianolic acid L

Definition

Salvianolic acid L is found in common sage. Salvianolic acid L is a constituent of Salvia officinalis (sage).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Salvianolate L	Generator
(-)-Salvianolic acid L	HMDB
2-(3-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoate	Generator

Chemical Formula

C₃₆H₃₀O₁₆

Average Molecular Weight

718.6138

Monoisotopic Molecular Weight

718.153384912

IUPAC Name

2-(3-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid

Traditional Name

2-(3-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid

CAS Registry Number

328-39-2

SMILES

OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)C1C(C2=CC(O)=C(O)C=C2)C(=CC2=C1C(O)=C(O)C=C2)C(=O)OC(CC1=CC(O)=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C36H30O16/c37-20-5-1-15(9-24(20)41)11-27(33(45)46)51-35(49)19-13-17-4-8-23(40)32(44)30(17)31(29(19)18-3-7-22(39)26(43)14-18)36(50)52-28(34(47)48)12-16-2-6-21(38)25(42)10-16/h1-10,13-14,27-29,31,37-44H,11-12H2,(H,45,46)(H,47,48)

InChI Key

CLZDRNKNWXDFQT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenylnaphthalene
2-naphthalenecarboxylic acid
1-naphthalenecarboxylic acid or derivatives
2-naphthalenecarboxylic acid or derivatives
Tetracarboxylic acid or derivatives
3-phenylpropanoic-acid
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037370)
Cell membrane (HMDB: HMDB0037370)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037370)

Source

Exogenous

Exogenous (HMDB: HMDB0037370)

Food

Food (HMDB: HMDB0037370)

Tea

Herb and spice

Herb

Common sage (FooDB: FOOD00165)

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0037370)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037370)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.097 g/L	ALOGPS
logP	3.61	ALOGPS
logP	4.73	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	2.69	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	289.04 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	177.32 m³·mol⁻¹	ChemAxon
Polarizability	67.27 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0037370

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016403

KNApSAcK ID

C00037780

Chemspider ID

9940104

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11765414

PDB ID

Not Available

ChEBI ID

172806

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Salvianolic acid L (CFc000018298)

MOL for CFc000018298 (Salvianolic acid L)

3D MOL for CFc000018298 (Salvianolic acid L)

3D SDF for CFc000018298 (Salvianolic acid L)

3D-SDF for CFc000018298 (Salvianolic acid L)

PDB for CFc000018298 (Salvianolic acid L)

3D PDB for CFc000018298 (Salvianolic acid L)

SMILES for CFc000018298 (Salvianolic acid L)

INCHI for CFc000018298 (Salvianolic acid L)

Structure for CFc000018298 (Salvianolic acid L)

3D Structure for CFc000018298 (Salvianolic acid L)