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Screening compounds

Npc233393

Also known as 1-Caffeoylquinic acid, 1-O-caffeoylquinic acid, trans-1-o-Caffeoylquinic acid

CAS 928005-87-2Formula C16H18O9Molar mass 354.31 g/mol
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Npc233393 chemical structure, C16H18O9, CAS 928005-87-2
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
928005-87-2
Formula
C16H18O9
Molar mass
354.31 g/mol
HS code
291829
Category
Screening compounds

What is Npc233393?

Plain description, key identifiers and synonyms

1-O-caffeoylquinic acid is an alkyl caffeate ester obtained by the formal condensation of the carboxy group of trans-caffeic acid with the 1-hydroxy group of ()-quinic acid. It has a role as a Camellia sinensis metabolite, an antioxidant, an antineoplastic agent and a NF-kappaB inhibitor. It is a quinic acid and an alkyl caffeate ester. It is functionally related to a trans-caffeic acid. It derives from a hydride of a (-)-quinic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
trans-(3R,5R)-1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylic acid
CAS number
928005-87-2Other or deprecated CAS: 1241-87-8
Molecular formula
C16H18O9
UNII
8WO78APH4R
InChIKey
GWTUHAXUUFROTF-AVXJPILUSA-N
InChI
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/b4-2+/t11-,12-,14?,16?/m1/s1
Canonical SMILES
O=C(C=Cc1ccc(O)c(O)c1)OC1(C(=O)O)CC(O)C(O)C(O)C1
Isomeric SMILES
C1[C@H](C([C@@H](CC1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O

Synonyms

  • 1-Caffeoylquinic acid
  • 1-O-caffeoylquinic acid
  • trans-1-o-Caffeoylquinic acid
  • 1-Cqa
  • NPLC-0528
  • (3R,5R)-1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylic acid
  • (1S,3R,4S,5R)-1-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylic acid
  • Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (-)-, 1-(3,4-dihydroxycinnamate)
  • (1alpha,3R,4alpha,5R)-1-((3-(3,4-Dihydroxyphenyl)acryloyl)oxy)-3,4,5-trihydroxycyclohexane-1-carboxylic acid
  • Cyclohexanecarboxylic acid, 1-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,4,5-trihydroxy-, (1alpha,3R,4alpha,5R)-
  • 1-O-Caffeoyl quinic acid
  • Cyclohexanecarboxylic acid, 1-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-3,4,5-trihydroxy-, (1alpha,3R,4alpha,5R)-
  • 1-O-caffeoyl-quinic acid
  • Quinic acid, 1-caffeoyl-
  • Quinic acid, 1-caffeoyl-, E-
  • ACon1_000282
  • 1-O-(trans-caffeoyl)quinic acid
  • 1-O-dimethoxycinnamoylquinic acid
  • 3,4-Dihydroxycinnamic acid (-)-1-carboxy-3,4,5-trihydroxycyclohexyl ester
  • 2848CBC5-0661-43ED-9EB3-3CDD3AB3BCCD
  • (1S,3R,4S,5R)-1-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-3,4,5-trihydroxycyclohexane-1-carboxylic acid
  • (3R,5R)-1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxy-cyclohexanecarboxylic acid
  • Cyclohexanecarboxylic acid, 1-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-3,4,5-trihydroxy-, (1alpha,3R,4alpha,5R)-

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
354.31 g/molcalc.
Exact mass
354.0951 Dacalc.
LogP (octanol/water)
-0.65calc.
Topological polar surface area
164.8 Ųcalc.
Hydrogen bond donors
6calc.
Hydrogen bond acceptors
8calc.
Rotatable bonds
4calc.
Heavy atoms
25calc.
Rings
2calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.38calc.
Formal charge
0calc.
Stereocentres
2calc.
Lipinski rule of five
Passes (1 violation)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)OC1CCCCC1

O=C(C=Cc1ccccc1)OC1CCCCC1

2 rings, 17 atoms.

71 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.

Npc233393 suppliers

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Npc233393 price

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Uses and applications

What the substance is used for, by industry and function

Roles

  • Camellia sinensis metabolite
  • NF-kappaB inhibitor
  • antineoplastic agent
  • antioxidant
  • eukaryotic metabolite
  • metabolite
  • pharmaceutical
  • plant metabolite

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 Npc233393 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 Npc233393 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Npc233393, based on the data on this page

What is Npc233393?

1-O-caffeoylquinic acid is an alkyl caffeate ester obtained by the formal condensation of the carboxy group of trans-caffeic acid with the 1-hydroxy group of ()-quinic acid. It has a role as a Camellia sinensis metabolite, an antioxidant, an antineoplastic agent and a NF-kappaB inhibitor.

What is the CAS number of Npc233393?

The CAS registry number of Npc233393 is 928005-87-2. Other or deprecated CAS numbers: 1241-87-8.

What is the molecular formula and weight of Npc233393?

The molecular formula of Npc233393 is C16H18O9 and its molar mass is 354.31 g/mol.

What is Npc233393 used for?

Known uses and roles of Npc233393 include building blocks in research and laboratory, screening compounds in research and laboratory, camellia sinensis metabolite, nf-kappab inhibitor, antineoplastic agent and 5 more.

Is Npc233393 hazardous?

No GHS hazard classification for Npc233393 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 Npc233393?

Npc233393 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 Npc233393?

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What is the price of Npc233393?

Suppliers quote Npc233393 on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

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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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