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Colletotrichalactones A

CAT: 0804-HY-146162Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-146162Size:1 Each
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Description
Colletotrichalactones A is a polyketide that display moderate-to-potent cytotoxic activities against MCF7 cells with an IC50 of 35.06 µM[1].
CAS Number
2751633-79-9
UNSPSC
12352005
Target
Endogenous Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/colletotrichalactones-a.html
Solubility
10 mM in DMSO
Smiles
[H][C@@]12[C@@](OC(/C=C/C=C/C=O)=C1C(O[C@H](C[C@H](C/C=C2\C3=O)O)C)=O)(C=C3)[H]
Molecular Formula
C20H20O6
Molecular Weight
356.37
References & Citations
[1]Bang S, et, al. Colletotrichalactones A-Ca, unusual 5/6/10-fused tricyclic polyketides produced by an endophytic fungus, Colletotrichum sp. JS-0361. Bioorg Chem. 2020 Dec;105:104449.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(2E,4E)-5-[(1E,4S,6S,12S,16S)-4-hydroxy-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-1,9,13-trien-10-yl]penta-2,4-dienal
CAS Number2751633-79-9
PubChem CID171360663
IUPAC Name(2E,4E)-5-[(1E,4S,6S,12S,16S)-4-hydroxy-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-1,9,13-trien-10-yl]penta-2,4-dienal
Molecular FormulaC20H20O6
Molecular Weight356.4
XLogP1.4
Topological Polar Surface Area89.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity767
SMILES
C[C@H]1C[C@H](C/C=C/2\[C@@H]3[C@H](C=CC2=O)OC(=C3C(=O)O1)/C=C/C=C/C=O)O
InChI
InChI=1S/C20H20O6/c1-12-11-13(22)6-7-14-15(23)8-9-17-18(14)19(20(24)25-12)16(26-17)5-3-2-4-10-21/h2-5,7-10,12-13,17-18,22H,6,11H2,1H3/b4-2+,5-3+,14-7-/t12-,13-,17-,18+/m0/s1
InChIKey
ILXLDUHEYVHPRY-PYXFSZJKSA-N
Chemical Structure
2D Structure
2D structure of (2E,4E)-5-[(1E,4S,6S,12S,16S)-4-hydroxy-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-1,9,13-trien-10-yl]penta-2,4-dienal
CAS: 2751633-79-9
CID: 171360663
Formula: C20H20O6
MW: 356.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight356.4
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass356.12598835
Monoisotopic Mass356.12598835
Topological Polar Surface Area89.9 Ų
Heavy Atom Count26
Formal Charge0
Complexity767
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
T61280-01Colletotrichalactones A

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