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Screening compounds

Npc237314

Also known as 3,5-Di-O-caffeoylquinic acid methyl ester, methyl 3,5-di-O-caffeoyl quinate, 3,5-Dicaffeoylquinic Acid Methyl Ester

CAS 159934-13-1Formula C26H26O12Molar mass 530.48 g/mol
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Npc237314 chemical structure, C26H26O12, CAS 159934-13-1
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
159934-13-1
Formula
C26H26O12
Molar mass
530.48 g/mol
HS code
291829
Category
Screening compounds

What is Npc237314?

Plain description, key identifiers and synonyms

Methyl 3,5-di-O-caffeoyl quinate is a methyl ester resulting from the formal condensation of the carboxy group of 3,5-di-O-caffeoyl quinic acid with methanol. Isolated from Suaeda glauca and Dichrocephala bicolor, it exhibits hepatoprotective activity. It has a role as a metabolite and a hepatoprotective agent. It is a methyl ester, a tertiary alcohol, a member of catechols, a secondary alcohol and a cinnamate ester. It is functionally related to a 3,5-di-O-caffeoyl quinic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
trans-methyl (3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate
CAS number
159934-13-1
Molecular formula
C26H26O12
InChIKey
VEBNYMXKXIIGFX-IYVYCCGLSA-N
InChI
InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(37-22(31)8-4-14-2-6-16(27)18(29)10-14)24(33)21(13-26)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h2-11,20-21,24,27-30,33,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24?,26?/m1/s1
Canonical SMILES
COC(=O)C1(O)CC(OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C(OC(=O)C=Cc2ccc(O)c(O)c2)C1
Isomeric SMILES
COC(=O)C1(C[C@H](C([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O

Synonyms

  • 3,5-Di-O-caffeoylquinic acid methyl ester
  • methyl 3,5-di-O-caffeoyl quinate
  • 3,5-Dicaffeoylquinic Acid Methyl Ester
  • methyl (3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate
  • methyl (3R,5R)-3,5-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4-dihydroxycyclohexanecarboxylate
  • Methyl 3,5-dicaffeoylquinate
  • methyl 3,5-O-dicaffeoylquinate
  • Me-3,5-diCQA
  • Methyl 3,5-di-O-caffeoylquinate
  • Methyl 3,5-dicaffeoyl quinic acid
  • methyl-3,5-di-O-caffeoylquinic acid
  • (1R,2S,3R,5S)-2,5-Dihydroxy-5-(methoxycarbonyl)cyclohexane-1,3-diyl (2E,2'E)-bis(3-(3,4-dihydroxyphenyl)acrylate)
  • 3,5-Di-O-caffeoylquinic methyl estermethyl 3,5-di-O-caffeoyl quinate, 3,5-Dicaffeoylquinic Acid Methyl Ester
  • Methyl (1S,3R,4S,5R)-3,5-bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4-dihydroxycyclohexanecarboxylate
  • methyl (3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxy-cyclohexanecarboxylate

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
530.48 g/molcalc.
Exact mass
530.1424 Dacalc.
LogP (octanol/water)
1.12calc.
Topological polar surface area
200.3 Ųcalc.
Hydrogen bond donors
6calc.
Hydrogen bond acceptors
12calc.
Rotatable bonds
7calc.
Heavy atoms
38calc.
Rings
3calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.27calc.
Formal charge
0calc.
Stereocentres
2calc.
Lipinski rule of five
Fails (3 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C(C=Cc1ccccc1)OC1CCCC(OC(=O)C=Cc2ccccc2)C1

O=C(C=Cc1ccccc1)OC1CCCC(OC(=O)C=Cc2ccccc2)C1

3 rings, 28 atoms.

22 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Npc237314 suppliers

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Npc237314 price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Roles

  • hepatoprotective agent
  • metabolite
  • pharmaceutical
  • protective agent

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Npc237314 is traded under.

HS 2918.29Indicative HS code

Carboxylic acids, (with phenol function but without other oxygen function), their anhydrides, halides…

World exports in 2024
$861M
+0.9% vs 2023, imports $892M
2019 to 2024
Top exporters
  1. China30.5%
  2. South Korea18.3%
  3. Switzerland * partner reported13.3%
Top importers
  1. United States14.7%
  2. Germany13.3%
  3. Japan10.3%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Npc237314 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Npc237314, based on the data on this page

What is Npc237314?

Methyl 3,5-di-O-caffeoyl quinate is a methyl ester resulting from the formal condensation of the carboxy group of 3,5-di-O-caffeoyl quinic acid with methanol. Isolated from Suaeda glauca and Dichrocephala bicolor, it exhibits hepatoprotective activity. It has a role as a metabolite and a hepatoprotective agent.

What is the CAS number of Npc237314?

The CAS registry number of Npc237314 is 159934-13-1.

What is the molecular formula and weight of Npc237314?

The molecular formula of Npc237314 is C26H26O12 and its molar mass is 530.48 g/mol.

What is Npc237314 used for?

Known uses and roles of Npc237314 include building blocks in research and laboratory, screening compounds in research and laboratory, hepatoprotective agent, metabolite, pharmaceutical and 1 more.

Is Npc237314 hazardous?

No GHS hazard classification for Npc237314 is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Npc237314?

Npc237314 is usually classified under HS code 291829 (Carboxylic acids with phenol function but without other oxygen function, their…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Npc237314?

Post a free request on CompoundList and suppliers of Npc237314 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Npc237314?

Suppliers quote Npc237314 on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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