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Chemical structure of Scabertopin

GC34776

Scabertopin

Also known as [(3S,4R,8R,9Z,12S)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] (Z)-2-methylbut-2-enoate

Scabertopin is a sesquiterpene lactone· Scabertopin has been found to be prominent anticancer constituents

ChemicalCAS185213-52-9MW358.39FormulaC20H22O6
CAS number
185213-52-9
Molecular weight
358.39
Formula
C20H22O6
Solubility
DMSO： 125 mg/mL (348·78 mM)
InChIKey
FTPHYXGWMIZVMP-WQYRJXRXSA-N
Catalogue number
GC34776
Brand
GLPBIO
Computed properties PubChem CID 93959111 · XLogP 2.6 · TPSA 78.9 Ų · H-bond donors 0
XLogP
2.6
TPSA
78.9 Ų
H-bond donors
0
H-bond acceptors
6
Rotatable bonds
3
Heavy atoms
26

SMILES C/C=C(/C)\C(=O)O[C@H]1CC2=C[C@H](C/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)OC2=O

Computed descriptors from PubChem (CID 93959111), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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