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Screening compounds

alpha-Toxicarol

Also known as Toxicarol, (1S,14S)-11-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one, (1S,14S)-11-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo(12.8.0.03,12.04,9.015,20)docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one

CAS 82-09-7Formula C23H22O7Molar mass 410.42 g/mol
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alpha-Toxicarol chemical structure, C23H22O7, CAS 82-09-7
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
82-09-7
Formula
C23H22O7
Molar mass
410.42 g/mol
HS code
293299
Category
Screening compounds

What is alpha-Toxicarol?

Plain description, key identifiers and synonyms

Toxicarol is a member of isoflavanones.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(1S,14S)-11-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
CAS number
82-09-7
Molecular formula
C23H22O7
InChIKey
JLTNCZQNGBLBGO-MOPGFXCFSA-N
InChI
InChI=1S/C23H22O7/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,18-19,24H,10H2,1-4H3/t18-,19+/m1/s1
Canonical SMILES
COc1cc2c(cc1OC)C1C(=O)c3c(O)cc4c(c3OC1CO2)C=CC(C)(C)O4
Isomeric SMILES
CC1(C=CC2=C(O1)C=C(C3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)O)C

Synonyms

  • Toxicarol
  • (1S,14S)-11-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
  • (1S,14S)-11-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo(12.8.0.03,12.04,9.015,20)docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
  • 5-Hydroxydequelin
  • I+/--Toxicarol
  • cent-Toxicarol
  • alpha-Toxicarol, Toxicarin
  • (7aS,13aS)-13,13a-Dihydro-6-hydroxy-9,10-dimethoxy-3,3-dimethyl-3H-bis[1]benzopyrano[3,4-b:6',5'-e]pyran-7(7aH)-one

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
410.42 g/molcalc.
Exact mass
410.1366 Dacalc.
LogP (octanol/water)
3.71calc.
Topological polar surface area
83.45 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
7calc.
Rotatable bonds
2calc.
Heavy atoms
30calc.
Rings
5calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.35calc.
Formal charge
0calc.
Stereocentres
2calc.
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=C1c2ccc3c(c2OC2COc4ccccc4C12)C=CCO3

O=C1c2ccc3c(c2OC2COc4ccccc4C12)C=CCO3

5 rings, 23 atoms.

9 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.

alpha-Toxicarol suppliers

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alpha-Toxicarol price

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Uses and applications

What the substance is used for, by industry and function

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 alpha-Toxicarol is traded under.

HS 2932.99Indicative HS code

Heterocyclic compounds with oxygen hetero-atom(s) only, other

World exports in 2024
$3.81B
+10.3% vs 2023, imports $7.05B
2019 to 2024
Top exporters
  1. China28.9%
  2. Switzerland * partner reported12.7%
  3. Germany7.8%
Top importers
  1. United States49.7%
  2. China11.9%
  3. India * partner reported3.3%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

Quick answers about alpha-Toxicarol, based on the data on this page

What is alpha-Toxicarol?

Toxicarol is a member of isoflavanones.

What is the CAS number of alpha-Toxicarol?

The CAS registry number of alpha-Toxicarol is 82-09-7.

What is the molecular formula and weight of alpha-Toxicarol?

The molecular formula of alpha-Toxicarol is C23H22O7 and its molar mass is 410.42 g/mol.

What is alpha-Toxicarol used for?

Known uses and roles of alpha-Toxicarol include building blocks in research and laboratory and screening compounds in research and laboratory.

Is alpha-Toxicarol hazardous?

No GHS hazard classification for alpha-Toxicarol 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 alpha-Toxicarol?

alpha-Toxicarol is usually classified under HS code 293299 (Heterocyclic compounds with oxygen hetero-atom(s) only, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy alpha-Toxicarol?

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

What is the price of alpha-Toxicarol?

Suppliers quote alpha-Toxicarol 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 alpha-Toxicarol

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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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