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Neoandrographolide

MOL3
Molecule ID MOL3
Compound Name Neoandrographolide
Synonyms Neoandrographolide, 27215-14-1, Neoandrographiside, (-)-neoandrographolide, and XBY0Z806J2
CAS ID 27215-14-1
IUPAC Name 4-[2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
Molecular Formula C26H40O8
Molecular Weight 480.6 g/mol g/mol
Molecule Type Natural
Group Phytochemicals

3D Structure (JSmol)

JSmol
2D Structure
3D Ball & Stick
3D Spacefill
3D Sticks
Download 2D Structure File Download 3D Structure File View Structure Image

Chemical and Physical Properties

Molecular Weight 480.6 g/mol g/mol
LogP (Octanol-Water) 2.271
Hydrogen Donor Count 4
Hydrogen Acceptor Count 8
Rotatable Bond Count 7
Topological Surface Area 132.75 Ų Ų
Heavy Atom Count 34
Melting Point 1
Boiling Point 1
Water Solubility 1
Henry's Law Constant 1
pKa Dissociation Constant 1
Vapour Pressure 1
Molecule Density 0.96
Molecular Stability 1
Kovats Retention Index 1
Physical Description <p>1</p>

Chemical Identifiers

InChI InChI=1S/C26H40O8/c1-15-5-8-19-25(2,...
InChI Key YGCYRQKJYWQXHG-RDNQFMDVSA-N
Canonical SMILES CC1(CCCC2(C1CCC(=C)C2CCC3=CCOC3=O)C)...
Molecular Type Natural
Sub-group 1 Terpenoids (Isoprenoids)
Sub-group 2 Diterpenes
Sub-group 3 -
Sub-group 4 -
Sub-group 5 -

Spectral Information

Spectra Plot
Spectra Type IR Spectra
Spectra Name AIR-IR Spectra
Spectra Test spectra
Spectra Reference NA

Biological Activities

Activity Name anti-inflammatory, antibacterial, antivirus, antitumor
Molecule Target multiple cellular targets
Comment <p>NA</p>
References <p>ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties. Nucleic Acids Res, 2021, 49(W1):W5-W14. <a href="https://pubmed.ncbi.nlm.nih.gov/33893803/">PMID:33893803</a></p>

Plant Source

Tagetes erecta
Plant Name Tagetes erecta
Family Asteraceae
Andrographis paniculata
Plant Name Andrographis paniculata
Family Acanthaceae

Other Details

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Crude Drugs

Drug Part Aerial Part