Brefeldin A

The Brefeldin A, with the CAS registry number 20350-15-6 and EINECS registry number 247-104-4, has the systematic name of (1R,2E,6S,10E,11αS,13S,14αR)-1,13-dihydroxy-6-methyl-1,6,7,8,9,11α,12,13,14,14α-decahydro-4H-cyclopenta[f]oxacyclotridecin-4-one. It is a kind of white powder, and belongs to the following product categories: All Inhibitors; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals; Signalling. And the molecular formula of this chemical is C₁₆H₂₄O₄. What's more, it should be stored at 2-8°C.

Brefeldin A is also known as Ascotoxin or Cyanein. It is a lactone antibiotic produced by fungal organisms such as Eupenicillium brefeldianum. It inhibits transport of proteins from ER to Golgi, and it also induces retrograde protein transport from the Golgi apparatus to the endoplasmic reticulum. And that leads to proteins accumulating inside the ER.

The physical properties of Brefeldin A are as following: (1)ACD/LogP: 1.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.61; (4)ACD/LogD (pH 7.4): 1.61; (5)ACD/BCF (pH 5.5): 9.82; (6)ACD/BCF (pH 7.4): 9.82; (7)ACD/KOC (pH 5.5): 178.59; (8)ACD/KOC (pH 7.4): 178.59; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.76 Å²; (13)Index of Refraction: 1.513; (14)Molar Refractivity: 76.06 cm³; (15)Molar Volume: 252.9 cm³; (16)Polarizability: 30.15×10^-24cm³; (17)Surface Tension: 40 dyne/cm; (18)Density: 1.108 g/cm³; (19)Flash Point: 180.8 °C; (20)Enthalpy of Vaporization: 87.51 kJ/mol; (21)Boiling Point: 492.7 °C at 760 mmHg; (22)Vapour Pressure: 8.99E-12 mmHg at 25°C.  

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. What's more,it is toxic if swallowed. Therefore, you had better take the following instructions: Avoid contact with skin and eyes; Wear suitable protective clothing, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: O=C/1O[C@H](CCC/C=C/[C@H]2[C@H]([C@H](O)/C=C\1)C[C@@H](O)C2)C
(2)InChI: InChI=1/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1
(3)InChIKey: KQNZDYYTLMIZCT-KQPMLPITBH

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	250mg/kg (250mg/kg)		Japanese Journal of Antibiotics. Vol. 34, Pg. 51, 1981.