Product Name

  • Name

    BALANOL

  • EINECS
  • CAS No. 63590-19-2
  • Density 1.62 g/cm3
  • Solubility
  • Melting Point
  • Formula C28H26N2O10
  • Boiling Point 935.9 °C at 760 mmHg
  • Molecular Weight 550.51
  • Flash Point 519.8 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 63590-19-2 (BALANOL)
  • Hazard Symbols
  • Synonyms Benzoicacid, 4-(2-carboxy-6-hydroxybenzoyl)-3,5-dihydroxy-,1-[(3R,4R)-hexahydro-3-[(4-hydroxybenzoyl)amino]-1H-azepin-4-yl] ester (9CI);Benzoic acid, 4-(2-carboxy-6-hydroxybenzoyl)-3,5-dihydroxy-,1-[hexahydro-3-[(4-hydroxybenzoyl)amino]-1H-azepin-4-yl] ester, (3R-trans)-;Azepinostatin;Balanol;
  • PSA 202.72000
  • LogP 2.86530

Synthetic route

Ophiocordin
63590-19-2

Ophiocordin

A

3-Aminohexahydro-4-azepinol
150989-57-4

3-Aminohexahydro-4-azepinol

B

4-Hydroxybenzoesaeure-(3-aminohexahydro-4-azepinylester)
74944-81-3

4-Hydroxybenzoesaeure-(3-aminohexahydro-4-azepinylester)

C

3,3',5'-Trihydroxy-2,4'-carbonylbis
74944-82-4

3,3',5'-Trihydroxy-2,4'-carbonylbis

Conditions
ConditionsYield
With hydrogenchloride at 100℃; for 0.5h;A 1 mg
B 5.7 mg
C 6 mg

Ophiocordin Specification

The Ophiocordin, with the CAS registry number 63590-19-2, is also known as Balanol. It is the metabolite of Cordyceps ophioglossoides.This chemical's molecular formula is C28H26N2O10 and molecular weight is 550.51. What's more, its IUPAC name is (4Z)-4-[(2-Carboxy-6-hydroxyphenyl)-hydroxymethylidene]-3-hydroxy-1-[(3R, 4R)-3-[(4-hydroxybenzoyl)amino]-2, 3, 4, 5-tetrahydro-1H-azepin-4-yl]-5-oxocyclohex-2-ene-1-carboxylic acid. In addition, Ophiocordin is a potent ATP-competitive inhibitor of Protein Kinase C (PKC) and Protein Kinase A (PKA).

Physical properties about Ophiocordin are: (1)ACD/LogP: 2.21; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -1.98; (4)ACD/LogD (pH 7.4): -2.49; (5)ACD/BCF (pH 5.5): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 12; (9)#H bond donors: 8; (10)#Freely Rotating Bonds: 10; (11)Polar Surface Area: 130.14 Å2; (12)Index of Refraction: 1.746; (13)Molar Refractivity: 137.44 cm3; (14)Molar Volume: 338.5 cm3; (15)Polarizability: 54.48×10-24 cm3; (16)Surface Tension: 102.5 dyne/cm; (17)Density: 1.62 g/cm3; (18)Flash Point: 519.8 °C; (19)Enthalpy of Vaporization: 142.64 kJ/mol; (20)Boiling Point: 935.9 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1cccc(O)c1C(\O)=C4C(\O)=C/C(C(=O)O)([C@H]3C\C=C/NC[C@@H]3NC(=O)c2ccc(O)cc2)CC4=O
(2) InChI: InChI=1/C28H26N2O10/c31-15-8-6-14(7-9-15)25(36)30-18-13-29-10-2-4-17(18)28(27(39)40)11-20(33)23(21(34)12-28)24(35)22-16(26(37)38)3-1-5-19(22)32/h1-3,5-11,17-18,29,31-33,35H,4,12-13H2,(H,30,36)(H,37,38)(H,39,40)/b24-23-/t17-,18-,28?/m0/s1
(3) InChIKey: AAHDJEGSJGYRGS-IHYXAKMNBE

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