000			a
999			_c19201 _d19201
003			OSt
005			20230412132843.0
008			230412b xxu||||| |||| 00| 0 eng d
040			_aAIKTC-KRRC _cAIKTC-KRRC
100			_920509 _aEl-Hefnawy, Mohamed E.
245			_aX-ray crystal structure, NMR, DFT investigations, pharmaco-kinetic, and toxicity of sarcotrocheliol: A pyrane-based cemranoids of marine origin
250			_aVol.61, Jan
260			_aNew Delhi _bCSIR _c2022
300			_a69-80p.
520			_aOne of a recently discovered marine origin cembranoids has been studied experimentally and theoretically to obtain its thorough structural, electronic, spectroscopic, and biochemical activity. The exact molecular structure of sarcotrocheliol (C20H34O2) 1 has been determined for the first time using a single crystal X-ray diffraction analysis. Crystallography shows that the molecule is crystalline as an orthorhombic, space group of P212121, with a = 9.20(4) Å, b = 10.80(4) Å, c = 19.99(9) Å. 1H, 13C and DEPT-135 NMR measurements of sarcotrocheliol1have been measured in four different deuterated solvents: CDCl3, CD3CN, MeOH-d4 and DMSO-d6. Theoretical calculations have been performed to find the main structural and electronic properties of the compound and matched with the experimental properties. The density functional theory (DFT) method at B3LYP/6-311++G(d,p) level of theory has been used for all computed properties. Vibrational frequencies have been determined using DFT calculations and compared with the experimental values. Computed chemical shifts in the NMR have been determined by the GIAO method. The correlation coefficients between the calculated and experimental NMR chemical shifts have been found to be 0.92 and 0.998 for 1H and 13C NMR, respectively. Physicochemical parameters of the compound versus reference drugs have been done. The isolated compound meets the main criteria of the employed rules indicating a drug-like character. The molecular docking studies have been performed for the compound toward the breast and prostate cancers.
650		0	_95009 _aGENERAL CHEMISTRY
700			_920510 _a Lasri, Jamal
773	0		_x0019-5103 _tIndian journal of chemistry (Section B) _dNew Delhi NISCAIR-CSIR 2005
856			_uhttp://op.niscpr.res.in/index.php/IJC/article/view/60063 _yClick here
942			_2ddc _cAR