DOI: 10.25403/upresearchdata.25320742.v1
title: Identification of bioactive constituents from Scabiosa columbaria and Sclerocarya birrea

description: This study identifies the bioactive con.stituents present in two South African plant species Scabiosa columbaria and Sclerocarya birrea using bioassay guided fractionation method.
Supplementary data 1-6 shows the MS and MS/MS data obtained for compounds tentatively identified from the acetone extract of the leaves of S. columbaria. This was achieved on a Waters acquity ultraperformance liquid chromatography quadrupole time of flight mass spectrometer (UPLC-QTOF-MS). The compounds were tentatively identified by obtaining the molecular formular of compounds from Masslynx based on the best iFit value, mass error and %Fit Conf comparing their MS/MS fragmentation pattern with that of the best suggested matched compounds from Chem Spider, Metfrag, Metlin, Metfusion, Dictionary of Natural Products, PubChem and water UNIFY Scientific Information System(version 1.9.2) assessing the Chinese Natural Product database. Additionally, known compounds reported in the genus or plant species were identified by comparing their accurate masses and fragments although this might not be able to distinguish between isomers.
Supplementary data 7-18 shows the MS and MS/MS data obtained for compounds tentatively identified from the acetone extract of the stem bark of C. pyracanthoides. The method used in their identification is the same as described above. Supplementary data 19-32 shows the MS and MS/MS data obtained for compounds tentatively identified from the acetone extract of the leaves of P. capitatum. The method used in their identification is the same as described above. Supplementary data 33-54 shows the MS and MS/MS data obtained for compounds tentatively identified from the ethanol extract of the roots of S. columbaria. The method used in their identification is the same as described above. Supplementary data 55-86 shows the MS and MS/MS data obtained for compounds tentatively identified from the aqueous extract of the spray-dried leaves of S. birrea. The method used in their identification is the same as described above. Supplementary data 87-93 is the 1D and 2D NMR spectra of loganic acid. This is one of the compounds isolated from the roots of <em>S. columbaria</em>. The NMR analysis was carried out on Bruker Avance III 500 MHz spectrophotometer equipped with a prodigy probe. The 1D and 2D NMR spectra consists of 1H, 13C, COSY, HMBC, HSQC, DEPT-135 and DEPT-90.
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Supplementary data 94-100 is the 1D and 2D NMR spectra of cantleyoside-dimethyl-acetal. This is one of the compounds isolated from the roots of <em>S. columbaria</em>. The NMR analysis was carried out on Bruker Avance III 500 MHz spectrophotometer equipped with a prodigy probe. The 1D and 2D NMR spectra consists of 1H, 13C, COSY, HMBC, HSQC, DEPT-135 and DEPT-90. Supplementary data 101-107 is the 1D and 2D NMR spectra of ursolic acid. This is one of the compounds isolated from the roots of <em>S. columbaria</em>. The NMR analysis was carried out on Bruker Avance III 500 MHz spectrophotometer equipped with a prodigy probe. The 1D and 2D NMR spectra consists of 1H, 13C, COSY, HMBC, HSQC, DEPT-135 and DEPT-90. Supplementary data 108-114 is the 1D and 2D NMR spectra of 2-isoursolic acid. This is one of the compounds isolated from the roots of <em>S. columbaria</em>. The NMR analysis was carried out on Bruker Avance III 500 MHz spectrophotometer equipped with a prodigy probe. The 1D and 2D NMR spectra consists of 1H, 13C, COSY, HMBC, HSQC, DEPT-135 and DEPT-90. Supplementary data 115-120 is the 1D and 2D NMR spectra of 24-nor-2α,3β-dihydroxyolean-4(23)-12-ene. This is one of the compounds isolated from the roots of <em>S. columbaria</em>. The NMR analysis was carried out on Bruker Avance III 500 MHz spectrophotometer equipped with a prodigy probe. The 1D and 2D NMR spectra consists of 1H, 13C, COSY, HMBC, HSQC and DEPT-135. Supplementary data 121-126 is the 1D and 2D NMR spectra of hederagenin. This is one of the compounds isolated from the roots of <em>S. columbaria</em>. The NMR analysis was carried out on Bruker Avance III 500 MHz spectrophotometer equipped with a prodigy probe. The 1D and 2D NMR spectra consists of 1H, 13C, COSY, HMBC, HSQC and DEPT-135.
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Supplementary data 127-131 is the 1D and 2D NMR spectra of myricetin. This is one of the compounds isolated from the spray-dried leaves of <em>S. birrea</em>. The NMR analysis was carried out on Bruker Avance III 500 MHz spectrophotometer equipped with a prodigy probe. The 1D and 2D NMR spectra consists of 1H, 13C, COSY, HMBC and HSQC. Supplementary data 132-136 is the 1D and 2D NMR spectra of myricetin-3-<em>O</em>-β-D-glucuronide. This is one of the compounds isolated from the spray-dried leaves of <em>S. birrea</em>. The NMR analysis was carried out on Bruker Avance III 500 MHz spectrophotometer equipped with a prodigy probe. The 1D and 2D NMR spectra consists of 1H, 13C, COSY, HMBC and HSQC. Supplementary data 137-141 is the 1D and 2D NMR spectra of quercetin-3-<em>O</em>-β-D-glucuronide. This is one of the compounds isolated from the spray-dried leaves of <em>S. birrea</em>. The NMR analysis was carried out on Bruker Avance III 500 MHz spectrophotometer equipped with a prodigy probe. The 1D and 2D NMR spectra consists of 1H, 13C, COSY, HMBC, HSQC and DEPT-135.
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