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Minnelide free acid

CAT: 0931-T71113-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T71113-01Size:25 mg
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CAS Number
1254885-39-6
Target
Apoptosis, Others
Related Pathways
Apoptosis, Others
Bioactivity
Minnelide is an effective therapy against pancreatic cancer. Minnelide Inhibits Androgen Dependent, Castration Resistant Prostate Cancer Growth by Decreasing Expression of Androgen Receptor Full Length and Splice Variants. Minnelide reduced tumor volume in multiple models of pancreatic cancer. Minnelide was a more effective drug against pancreatic cancer models. It effectively reduced tumor burden and tumor related morbidity in different unique but complementary mouse models. It reduced metastatic spread and increased survival in the different models as well.
Smiles
C[C@@]12[C@@]34[C@]5([C@H](OCOP(=O)(O)O)[C@]6(C(C)C)[C@]([C@@]3(O4)[H])(O6)[H])[C@@](O5)(C[C@]1(C7=C(CC2)C(=O)OC7)[H])[H]
Molecular Formula
C21H27O10P
Molecular Weight
470.41
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Minnelide free acid
CAS Number1254885-39-6
PubChem CID46203140
IUPAC Name[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxymethyl dihydrogen phosphate
Molecular FormulaC21H27O10P
Molecular Weight470.4
XLogP-0.9
Topological Polar Surface Area140
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity1020
SMILES
CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2OCOP(=O)(O)O)O7)COC6=O)C
InChI
InChI=1S/C21H27O10P/c1-9(2)19-14(30-19)15-21(31-15)18(3)5-4-10-11(7-26-16(10)22)12(18)6-13-20(21,29-13)17(19)27-8-28-32(23,24)25/h9,12-15,17H,4-8H2,1-3H3,(H2,23,24,25)/t12-,13-,14-,15-,17+,18-,19-,20+,21+/m0/s1
InChIKey
QROUIGQWVUTWFM-RWBWCDHPSA-N
Chemical Structure
2D Structure
2D structure of Minnelide free acid
CAS: 1254885-39-6
CID: 46203140
Formula: C21H27O10P
MW: 470.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.4
XLogP3-0.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass470.13418405
Monoisotopic Mass470.13418405
Topological Polar Surface Area140 Ų
Heavy Atom Count32
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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