BREVISCAPIN

The Breviscapine, with its CAS registry number 116122-36-2, has the IUPAC name of (2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid. With the molecular foumula of C₂₁H₁₈O₁₂, its formula weight is 908.723.

The characteristics of Breviscapine are as follows: (1)ACD/LogP: -0.46; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -3.51; (4)ACD/LogD (pH 7.4): -5.09; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 12; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 126.44; (13)Index of Refraction: 1.763; (14)Molar Refractivity: 105.43 cm³; (15)Molar Volume: 255.3 cm³; (16)Polarizability: 41.79×10^-24 cm³; (17)Surface Tension: 113.9 dyne/cm; (18)Density: 1.81 g/cm³; (19)Flash Point: 314.9 °C; (20)Enthalpy of Vaporization: 135.77 kJ/mol; (21)Boiling Point: 891.6 °C at 760 mmHg; (22)Vapour Pressure: 3.91E-34 mmHg at 25°C; (23)Exact Mass: 462.079826; (24)MonoIsotopic Mass: 462.079826; (25)Topological Polar Surface Area: 203; (26)Heavy Atom Count: 33; (27)Complexity: 777; (28)Defined Atom StereoCenter Count: 5; (29)Covalently-Bonded Unit Count: 1; (30)Feature 3D Acceptor Count: 9; (31)Feature 3D Donor Count: 6; (32)Feature 3D Anion Count: 1; (33)Feature 3D Ring Count: 4.

What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O
(2)Isomeric SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O
(3)InChI: InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15
(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1
(4)InChIKey: DJSISFGPUUYILV-ZFORQUDYSA-N 

Below are the toxicity information of this chemical: