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Screening compounds

Nigranoic acid

Also known as 3,4-Secocycloarta-4(28),24-(Z)-diene-3,26-dioic acid, (Z,6R)-6-((1S,4R,5R,8S,9S,12S,13R)-13-(2-carboxyethyl)-4,8-dimethyl-12-prop-1-en-2-yl-5-tetracyclo(7.5.0.01,13.04,8)tetradecanyl)-2-methylhept-2-enoic acid, (Z,6R)-6-[(1S,4R,5R,8S,9S,12S,13R)-13-(2-carboxyethyl)-4,8-dimethyl-12-prop-1-en-2-yl-5-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]-2-methylhept-2-enoic acid

CAS 39111-07-4Formula C30H46O4Molar mass 470.69 g/mol
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Nigranoic acid chemical structure, C30H46O4, CAS 39111-07-4
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
39111-07-4
Formula
C30H46O4
Molar mass
470.69 g/mol
HS code
291720
Category
Screening compounds

What is Nigranoic acid?

Plain description, key identifiers and synonyms

Nigranoic acid is a tetracyclic triterpenoid that is 3,4-secocycloarta-4(28),24-(Z)-diene substituted by carboxy groups at positions 3 and 26. Isolated from Schisandra henryi and Schisandra propinqua, it exhibits cytotoxic and anti-HIV activities. It has a role as a metabolite, an antineoplastic agent and a HIV-1 reverse transcriptase inhibitor. It is a tetracyclic triterpenoid and a dicarboxylic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(Z,6R)-6-[(1S,4R,5R,8S,9S,12S,13R)-13-(2-carboxyethyl)-4,8-dimethyl-12-prop-1-en-2-yl-5-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]-2-methylhept-2-enoic acid
CAS number
39111-07-4
Molecular formula
C30H46O4
InChIKey
NJFOSFIPGRXARF-BRTULJEKSA-N
InChI
InChI=1S/C30H46O4/c1-19(2)22-10-11-24-28(6)14-12-23(20(3)8-7-9-21(4)26(33)34)27(28,5)16-17-30(24)18-29(22,30)15-13-25(31)32/h9,20,22-24H,1,7-8,10-18H2,2-6H3,(H,31,32)(H,33,34)/b21-9-/t20-,22+,23-,24+,27-,28+,29-,30+/m1/s1
Canonical SMILES
C=C(C)C1CCC2C3(C)CCC(C(C)CCC=C(C)C(=O)O)C3(C)CCC23CC13CCC(=O)O
Isomeric SMILES
C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]([C@]3(C4)CCC(=O)O)C(=C)C)C)C

Synonyms

  • 3,4-Secocycloarta-4(28),24-(Z)-diene-3,26-dioic acid
  • (Z,6R)-6-((1S,4R,5R,8S,9S,12S,13R)-13-(2-carboxyethyl)-4,8-dimethyl-12-prop-1-en-2-yl-5-tetracyclo(7.5.0.01,13.04,8)tetradecanyl)-2-methylhept-2-enoic acid
  • (Z,6R)-6-[(1S,4R,5R,8S,9S,12S,13R)-13-(2-carboxyethyl)-4,8-dimethyl-12-prop-1-en-2-yl-5-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]-2-methylhept-2-enoic acid
  • 3,4-Secocycloarta-4(28),24(Z)-diene-3,26-dioic acid
  • (Z,6R)-6-(2-carboxyethyl-isopropenyl-dimethyl-[?]yl)-2-methyl-hept-2-enoic acid
  • (Z,6R)-6-[(1S,4R,5R,8S,9S,12S,13R)-13-(2-carboxyethyl)-12-isopropenyl-4,8-dimethyl-5-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]-2-methyl-hept-2-enoic acid

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
470.69 g/molcalc.
Exact mass
470.3396 Dacalc.
LogP (octanol/water)
7.49calc.
Topological polar surface area
74.6 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
2calc.
Rotatable bonds
9calc.
Heavy atoms
34calc.
Rings
4calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.8calc.
Formal charge
0calc.
Stereocentres
8calc.
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, C1CC2CCC34CC3CCCC4C2C1

C1CC2CCC34CC3CCCC4C2C1

4 rings, 14 atoms.

11 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.

Nigranoic acid suppliers

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Nigranoic acid 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

  • HIV-1 reverse transcriptase inhibitor
  • anti-HIV agent
  • anti-HIV-1 agent
  • antimicrobial agent
  • antineoplastic agent
  • antiviral agent
  • enzyme inhibitor
  • metabolite
  • pharmaceutical

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 Nigranoic acid is traded under.

HS 2917.20Indicative HS code

Cyclanic, cyclenic or cycloterpenic polycarboxylic acids, their anhydrides, halides…

World exports in 2024
$338M
+10.9% vs 2023, imports $464M
2019 to 2024
Top exporters
  1. China37.1%
  2. United States16.2%
  3. Italy15.5%
Top importers
  1. India * partner reported11.6%
  2. China9.4%
  3. Germany8.9%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

Quick answers about Nigranoic acid, based on the data on this page

What is Nigranoic acid?

Nigranoic acid is a tetracyclic triterpenoid that is 3,4-secocycloarta-4(28),24-(Z)-diene substituted by carboxy groups at positions 3 and 26. Isolated from Schisandra henryi and Schisandra propinqua, it exhibits cytotoxic and anti-HIV activities.

What is the CAS number of Nigranoic acid?

The CAS registry number of Nigranoic acid is 39111-07-4.

What is the molecular formula and weight of Nigranoic acid?

The molecular formula of Nigranoic acid is C30H46O4 and its molar mass is 470.69 g/mol.

What is Nigranoic acid used for?

Known uses and roles of Nigranoic acid include building blocks in research and laboratory, screening compounds in research and laboratory, hiv-1 reverse transcriptase inhibitor, anti-hiv agent, anti-hiv-1 agent and 6 more.

Is Nigranoic acid hazardous?

No GHS hazard classification for Nigranoic acid 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 Nigranoic acid?

Nigranoic acid is usually classified under HS code 291720 (Cyclanic, cyclenic or cycloterpenic polycarboxylic acids, their anhydrides, halides…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Nigranoic acid?

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What is the price of Nigranoic acid?

Suppliers quote Nigranoic acid 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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