DanshenRootExtract

The Dan-shen, with the CAS registry number 79483-68-4, is also known as Phenanthro(1,2-b)furan-10,11-dione, 8,9-dihydro-1,6-dimethyl-, mixt. with 6,7,8,9-tetrahydro-1-methyl-6-methylenephenanthro(1,2-b)furan-10,11-dione. This chemical's molecular formula is C₃₆H₂₈O₆ and molecular weight is 556.6039. What's more, its systematic name is called 1,6-Dimethyl-8,9-dihydrophenanthro[1,2-b]furan-10,11-dione - 1-methyl-6-methylidene-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione (1:1). This chemical's classification codes are Analgesics; Analgesics, Non-Narcotic; Anti-Inflammatory Agents; Anti-Inflammatory Agents, Non-Steroidal; Antirheumatic Agents; Cardiovascular Agents; Fibrin Modulating Agents; Fibrinolytic Agents; Hematologic Agents; Immunologic Factors; Immunosuppressive Agents; Peripheral Nervous System Agents; Sensory System Agents.

Physical properties about Dan-shen are: (1)ACD/LogP: 4.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.55; (4)ACD/LogD (pH 7.4): 4.55; (5)ACD/BCF (pH 5.5): 1689.98; (6)ACD/BCF (pH 7.4): 1689.98; (7)ACD/KOC (pH 5.5): 7114.02; (8)ACD/KOC (pH 7.4): 7114.02; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 47.28 Å²; (13)Flash Point: 244.6 °C; (14)Enthalpy of Vaporization: 76.32 kJ/mol; (15)Boiling Point: 495.6 °C at 760 mmHg; (16)Vapour Pressure: 5.81E-10 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2c4c(c1occ(c1C2=O)C)ccc3\C(=C/CCc34)C.O=C2c1c4c(ccc1c3occ(c3C2=O)C)\C(=C)CCC4
(2) InChI: InChI=1/2C18H14O3/c2*1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h4,6-8H,3,5H2,1-2H3;6-8H,1,3-5H2,2H3
(3) InChIKey: WTPPRJKFRFIQKT-UHFFFAOYAU