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Casuarinin

CAT: 0931-T68681-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T68681-03Size:100 mg
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CAS Number
79786-01-9
Target
Others, Apoptosis
Related Pathways
Apoptosis, Others
Bioactivity
Casuarinin is an ellagitannin. It is found in the pericarp of pomegranates. It is also found in Casuarina and Stachyurus species and in Alnus sieboldiana. It is an isomer of casuarictin. It is a highly active carbonic anhydrase inhibitor. It is a compound that causes the contraction of body tissues, typically used to reduce bleeding from minor abrasions.
Smiles
O=C1C=2C=3C=4C(C(=O)OC(C(C(O)C2C(O)=C(O)C3O)O1)C5C(OC(=O)C6=CC(O)=C(O)C(O)=C6)COC(=O)C=7C(C=8C(C(=O)O5)=CC(O)=C(O)C8O)=C(O)C(O)=C(O)C7)=CC(O)=C(O)C4O
Molecular Formula
C41H28O26
Molecular Weight
936.65
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Casuarinin

Casuarinin has been reported in Quercus acutissima, Quercus phillyraeoides, and other organisms with data available.

CAS Number79786-01-9
PubChem CID13834145
IUPAC Name[(10R,11R)-10-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate
Molecular FormulaC41H28O26
Molecular Weight936.6
XLogP1.2
Topological Polar Surface Area455
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count26
Rotatable Bond Count4
Heavy Atom Count67
Formal Charge0
Complexity1880
SMILES
C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@H]4[C@@H]5[C@@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
InChI
InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2/t16-,32-,34-,35+,36+/m1/s1
InChIKey
MMQXBTULXAEKQE-LVFBLPLOSA-N
Chemical Structure
2D Structure
2D structure of Casuarinin
CAS: 79786-01-9
CID: 13834145
Formula: C41H28O26
MW: 936.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight936.6
XLogP31.2
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count26
Rotatable Bond Count4
Exact Mass936.08688099
Monoisotopic Mass936.08688099
Topological Polar Surface Area455 Ų
Heavy Atom Count67
Formal Charge0
Complexity1880
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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