Cascara

Synopsis, Chemistry

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Also known as: Casanthranol, Casanthranol [usan:usp], Casakol, 3sj3u7j6v2, Hms3264c12, Pharmakon1600-01506179

Molecular Formula

C₂₁H₂₂O₁₀

Molecular Weight

434.4 g/mol

InChI Key

CPUHNROBVJNNPW-VVBPCJSVSA-N

Purgative anthraquinone found in several plants, especially RHAMNUS PURSHIANA. It was formerly used as a laxative, but is now used mainly as a tool in toxicity studies.

1 2D Structure

Cascara

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one

2.1.2 InChI

InChI=1S/C21H22O10/c22-6-8-4-10-15(12(25)5-8)17(27)14-9(2-1-3-11(14)24)20(10)31-21-19(29)18(28)16(26)13(7-23)30-21/h1-5,13,16,18-26,28-29H,6-7H2/t13-,16+,18-,19-,20-,21+/m1/s1

2.1.3 InChI Key

CPUHNROBVJNNPW-VVBPCJSVSA-N

2.1.4 Canonical SMILES

C1=CC2=C(C(=C1)O)C(=O)C3=C(C2OC4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO

2.1.5 Isomeric SMILES

C1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2O[C@H]4[C@@H]([C@@H]([C@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Archin

2. Casanthranol

3. Emodin

4. Emodin, Frangula

5. Emodin, Rheum

6. Frangula Emodin

7. Frangulic Acid

8. Peristim

9. Rheum Emodin

2.2.2 Depositor-Supplied Synonyms

1. Casanthranol

2. Casanthranol [usan:usp]

3. Casakol

4. 3sj3u7j6v2

5. Hms3264c12

6. Pharmakon1600-01506179

7. Nsc760410

8. Zinc66322924

9. Ccg-213629

10. Nsc 760410

11. Nsc-760410

12. Ab01563152_01

2.3 Create Date

2011-05-19

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₂O₁₀
Molecular Weight	434.4 g/mol
XLogP3	-0.4
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	4
Exact Mass	434.12129689 g/mol
Monoisotopic Mass	434.12129689 g/mol
Topological Polar Surface Area	177 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	646
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1