Name: HELENALIN
SKU: 6754-13-8

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Basic Information

Molecular Structure:
CAS No.:	6754-13-8
Name:	HELENALIN
Article Data:	7

Formula:	C15H18 O4
Molecular Weight:	262.306
Synonyms:	Ambrosa-2,11(13)-dien-12-oicacid, 6a,8b-dihydroxy-4-oxo-, 12,8-lactone (8CI);Azuleno[6,5-b]furan-2,5-dione,3,3a,4,4a,7a,8,9,9a-octahydro-4-hydroxy-4a,8-dimethyl-3-methylene-, [3aS-(3aa,4a,4ab,7aa,8a,9aa)]-; Helenalin (6CI,7CI); (-)-Helenalin; Helenalin A; NSC 85236
Density:	1.25g/cm³
Melting Point:	167-168oC
Boiling Point:	473°C at 760 mmHg
Flash Point:	179.9°C
Safety:	Poison by ingestion and intraperitoneal routes. Mutation data reported. Human Toxicity (Merck): Intensely poisonous, capable of causing paralysis of voluntary and cardiac musculature and fatal gastroenteritis. When heated to decomposition it emits toxic fumes.
PSA:	63.60000
LogP:	1.24630

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Chemistry

IUPAC Name: (3aR,5R,5aR,8aR,9S,9aS)-9-Hydroxy-5,8a-dimethyl-1-methylene-3a,4,5,5a,9,9a-hexahydroazuleno[7,6-d]furan-2,8-dione
CAS: 6754-13-8
Product Categories: Miscellaneous Natural Products .
Following is the Molecular Structure of Helenalin (6754-13-8):

SMILES: O=C/2O[C@@H]3C[C@H]([C@@H]1/C=C\C(=O)[C@@]1(C)[C@@H](O)[C@@H]3C\2=C)C
InChI: InChI=1/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10-,12-,13+,15+/m1/s1
InChIKey: ZVLOPMNVFLSSAA-XEPQRQSNBI
Std. InChI: InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10-,12-,13+,15+/m1/s1
Std. InChIKey: ZVLOPMNVFLSSAA-XEPQRQSNSA-N
Molecular Formula: C₁₅H₁₈O₄
Molecular Weight: 262.3
Melting Point:
Boiling Point: 473℃ at 760mmHg
Flash Point: 179.9℃
Molar Volume: 209.3cm³
Density: 1.25g/cm³
ndex of Refraction: 1.565
Molar Refractivity: 68.22cm³
Surface Tension: 47.3dyne/cm
Polarizability: 27.04 10^-24cm³
Enthalpy of Vaporization: 84.86kJ/mol
Vapour Pressure: 6.18E-11mmHg at 25℃

Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
domestic animals - goat/sheep	LD50	oral	100mg/kg (100mg/kg)		Pharmazie in Unserer Zeit. Vol. 10, Pg. 1, 1981.
hamster	LD50	oral	85mg/kg (85mg/kg)		Pharmazie in Unserer Zeit. Vol. 10, Pg. 1, 1981.
mouse	LD50	intraperitoneal	10mg/kg (10mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: FOOD INTAKE (ANIMAL) GASTROINTESTINAL: PERITONITIS	Research Communications in Chemical Pathology and Pharmacology. Vol. 28, Pg. 189, 1980.
mouse	LD50	oral	150mg/kg (150mg/kg)		American Journal of Veterinary Research. Vol. 37, Pg. 859, 1976.
rabbit	LD50	oral	90mg/kg (90mg/kg)		Pharmazie in Unserer Zeit. Vol. 10, Pg. 1, 1981.
rat	LD50	oral	125mg/kg (125mg/kg)		Pharmazie in Unserer Zeit. Vol. 10, Pg. 1, 1981.

Consensus Reports

EPA Genetic Toxicology Program.

Safety Profile

RIDADR:2811
HazardClass: 6.1(b)
PackingGroup: III
Poison by ingestion and intraperitoneal routes. Mutation data reported. Human Toxicity (Merck): Intensely poisonous, capable of causing paralysis of voluntary and cardiac musculature and fatal gastroenteritis.

Specification

Helenalin (6754-13-8) also can be called for Helenalin ; (3as-(3Aalpha,4alpha,4abeta,7aalpha,8alpha,9aalpha))-Ethyl-3-methylene ; [3as]-3,3Aalpha,4alpha,4a,7Aalpha,8,9,9Aalpha-Octahydro-4-hydroxy-4abeta,8alph ; 6alpha,8beta-Dihydroxy-4-oxoambrosa-2,11(13)-dien-12-oicacid12,8-lactone ; A-Dimethyl-3-methyleneazuleno[6,5-b]-furan-2,5-dione ; Ambrosa-2,11(13)-dien-12-oicacid,6-alpha,8-beta-dihydroxy-4-oxo-,12,8-lacton ; Ambrosa-2,11(13)-dien-12-oicacid,6alpha,8beta-dihydroxy-4-oxo-,12,8-lactone ; Azuleno(6,5-b)furan-2,5-dione,3,3a,4,4a,7a,8,9,9a-octahydro-4-hydroxy-4a,8-dim . Helenalin (6754-13-8) is a Sesquiterpene lactone with potent anti-inflammatory and antitumor effects found in Arnica montana and Arnica chamissonis foliosa. It is the main compound responsible for the therapeutic effects of Arnica.When Helenalin (6754-13-8) was heated,it emits toxic fumes.