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8-epi-Helenalin

CAT: 0931-TN7486-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN7486-01Size:10 mg
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CAS Number
97643-91-9
Target
Others
Related Pathways
Others
Bioactivity
8-epi-Helenalin, a sesquiterpene lactone with anti-tumor properties, is derived from Inula britannica L. var. chinensis (Rupr.) Reg. It demonstrates cytotoxic activity against a range of cancer cell lines, with ED50 values of 12.2 μM for HL-60, 53.8 μM for A549, 9.1 μM for MCF7, 8.7 μM for HCT-15, 18.7 μM for SK-OV-3, and 8.3 μM for Malme-3M, indicating its potential for anti-tumor research [1].
Smiles
C[C@@]12[C@]([C@H](C)C[C@]3([C@]([C@@H]1O)(C(=C)C(=O)O3)[H])[H])(C=CC2=O)[H]
Molecular Formula
C15H18O4
Molecular Weight
262.3
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

8-Epihelenalin

8-epihelenalin is a sesquiterpene lactone that is the C-8 epimer of helenalin. Isolated from the aerial parts of Inula hupehensis, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is an organic heterotricyclic compound, a secondary alcohol, a gamma-lactone, a sesquiterpene lactone and a cyclic ketone.

CAS Number97643-91-9
PubChem CID10400473
IUPAC Name(3aS,5R,5aR,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
Molecular FormulaC15H18O4
Molecular Weight262.30
XLogP1.4
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count19
Formal Charge0
Complexity506
SMILES
C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)O)C(=C)C(=O)O2
InChI
InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10+,12-,13+,15+/m1/s1
InChIKey
ZVLOPMNVFLSSAA-GSNHZRAGSA-N
Chemical Structure
2D Structure
2D structure of 8-Epihelenalin
CAS: 97643-91-9
CID: 10400473
Formula: C15H18O4
MW: 262.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight262.30
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass262.12050905
Monoisotopic Mass262.12050905
Topological Polar Surface Area63.6 Ų
Heavy Atom Count19
Formal Charge0
Complexity506
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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