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Screening compounds

Chaparrin

Also known as (1S,4R,5R,6R,7S,11R,13S,16S,17S,18S,19R)-4,5,16,17-Tetrahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-9-one, Picras-3-en-16-one, 11,20-epoxy-1,2,11,12-tetrahydroxy-, (1beta,2alpha,11beta,12alpha)-, (1S,4R,5R,6R,7S,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo(9.8.0.01,7.04,19.013,18)nonadec-14-en-9-one

CAS 4616-50-6Formula C20H28O7Molar mass 380.44 g/mol
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Chaparrin chemical structure, C20H28O7, CAS 4616-50-6
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
4616-50-6
Formula
C20H28O7
Molar mass
380.44 g/mol
HS code
293220
Category
Screening compounds

What is Chaparrin?

Plain description, key identifiers and synonyms

Chaparrin is a triterpenoid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(1S,4R,5R,6R,7S,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-9-one
CAS number
4616-50-6
Molecular formula
C20H28O7
UNII
YX31WC5SRV
InChIKey
SYRCAVSNPCUQCQ-ZKNGBWAJSA-N
InChI
InChI=1S/C20H28O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,9-13,15-17,21,23-25H,5-7H2,1-3H3/t9-,10+,11+,12+,13-,15-,16-,17-,18-,19-,20+/m1/s1
Canonical SMILES
CC1=CC(O)C(O)C2(C)C1CC1OC(=O)CC3C(C)C(O)C4(O)OCC13C42
Isomeric SMILES
C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=C[C@@H]([C@H]5O)O)C)C)O

Synonyms

  • (1S,4R,5R,6R,7S,11R,13S,16S,17S,18S,19R)-4,5,16,17-Tetrahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-9-one
  • Picras-3-en-16-one, 11,20-epoxy-1,2,11,12-tetrahydroxy-, (1beta,2alpha,11beta,12alpha)-
  • (1S,4R,5R,6R,7S,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo(9.8.0.01,7.04,19.013,18)nonadec-14-en-9-one
  • Chaparrine
  • Picras-3-en-16-one, 11,20-epoxy-1,2,11,12-tetrahydroxy-, (1beta,2alpha,11beta,12.alpha.)-

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
380.44 g/molcalc.
Exact mass
380.1835 Dacalc.
LogP (octanol/water)
-0.04calc.
Topological polar surface area
116.5 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
7calc.
Rotatable bonds
0calc.
Heavy atoms
27calc.
Rings
5calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.85calc.
Formal charge
0calc.
Stereocentres
11calc.
Lipinski rule of five
Passes (0 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=C1CC2CCC3OCC24C(CC2C=CCCC2C34)O1

O=C1CC2CCC3OCC24C(CC2C=CCCC2C34)O1

5 rings, 20 atoms.

5 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.

Chaparrin suppliers

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Chaparrin 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

Pharmacology

Chaparrin is a quassinoid phytochemical isolated from Simaba cedron and other plant species with potential antineoplastic activity. Chaparrin is a mixture of compounds that includes flavonoids, antioxidants, and nordihydroguaiaretic acid (NDGA). NDGA is an antioxidant and lipoxygenase inhibitor that promotes cell differentiation, induces G1 phase cell-cycle arrest, and causes apoptosis in certain cancer cell lines. (NCI04)

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 Chaparrin is traded under.

HS 2932.20Indicative HS code

Lactones

World exports in 2024
$1.97B
−4.7% vs 2023, imports $2.07B
2019 to 2024
Top exporters
  1. China56.3%
  2. India * partner reported7.4%
  3. Germany7.3%
Top importers
  1. United States14.2%
  2. India * partner reported13.5%
  3. Brazil8.5%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

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

What is Chaparrin?

Chaparrin is a triterpenoid.

What is the CAS number of Chaparrin?

The CAS registry number of Chaparrin is 4616-50-6.

What is the molecular formula and weight of Chaparrin?

The molecular formula of Chaparrin is C20H28O7 and its molar mass is 380.44 g/mol.

What is Chaparrin used for?

Known uses and roles of Chaparrin include cooling agents in flavors and fragrances, building blocks in research and laboratory and screening compounds in research and laboratory.

Is Chaparrin hazardous?

No GHS hazard classification for Chaparrin 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 Chaparrin?

Chaparrin is usually classified under HS code 293220 (Lactones). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Chaparrin?

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What is the price of Chaparrin?

Suppliers quote Chaparrin 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

Practical guides that help when you source, ship or handle Chaparrin

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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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