NMR Data for Cytotoxic Dimeric Sesquiterpenoids from Inulae Flos

Comprising nuclear magnetic resonance (NMR) data for two new dimeric sesquiterpenoid compounds (1 and 2) isolated from Inulae Flos. The data supports a study that used a data-science-integrated approach, including PASS prediction and molecular networking, to discover compounds with cytotoxic activity against Hep G2 and DU 145 cancer cell lines.

Use Cases

• Validate quantum mechanics-based NMR calculations (e.g., GIAO NMR) using the provided experimental NMR data for compounds 1 and 2.
• Correlate the elucidated structures of dimeric sesquiterpenoids with their in vitro cytotoxicity inhibitory rates (23.9-98.9%) for structure-activity relationship (SAR) modeling.
• Use the NMR data as a reference for identifying similar dimeric sesquiterpenoid signatures in other natural product extracts via molecular networking analysis.
• Benchmark predictive models like PASS (Prediction of Activity Spectra for Substances) against the experimentally confirmed antineoplastic activity of the seven isolated compounds.

Strengths

• Data is associated with a published study in the Journal of Natural Products, providing scientific validation.
• Includes experimental data for two new chemical compounds (1 and 2) not previously characterized.
• Experimental validation includes in vitro cytotoxicity results against two cancer cell lines (Hep G2 and DU 145) with specific inhibitory rates.

Limitations

• The dataset scope is limited to NMR data for only two of the seven compounds mentioned in the study.
• Sample size is small, containing data for a specific set of compounds from a single plant source (Inulae Flos).
• The raw description does not specify the file formats, size, or structure of the NMR data files.

Provenance

Source

Harvard Dataverse, deposited by author Ngo, Trung Huy.

Collection Method

Compounds were isolated via molecular-networking-guided isolation from a methanol extract of Inulae Flos. Structures were elucidated using NMR spectroscopy, mass spectrometry (MS), and electronic circular dichroism (ECD) experiments.

Time Range

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Geography

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