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13,21-Dihydroeurycomanone

CAT: 0931-TN7103-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TN7103-01Size:1 mg
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CAS Number
129587-06-0
Target
Anti-infection, Parasite
Related Pathways
Microbiology/Virology
Purity
0.9801
Bioactivity
13,21-Dihydroeurycomanone (Pasakbumin C) is a natural product isolated from the root of Eurycoma longifolia with antiparasitic activity such as Plasmodium falciparum and Toxoplasma gondii.
Smiles
[H][C@]12[C@@]3(O)OC[C@@]11[C@@]([H])(C[C@@]4([H])C(C)=CC(=O)[C@@H](O)[C@]24C)OC(=O)[C@H](O)[C@@]1(O)[C@@H](C)[C@H]3O
Molecular Formula
C20H26O9
Molecular Weight
410.42
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

13,21-Dihydroeurycomanone

13,21-Dihydroeurycomanone has been reported in Eurycoma longifolia with data available.

CAS Number129587-06-0
PubChem CID13936707
IUPAC Name(1R,4R,5R,6S,7R,8R,11R,13S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
Molecular FormulaC20H26O9
Molecular Weight410.4
XLogP-2
Topological Polar Surface Area154
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count0
Heavy Atom Count29
Formal Charge0
Complexity855
SMILES
C[C@H]1[C@H]([C@]2([C@@H]3[C@@]4([C@@H](C[C@@H]5[C@]3([C@]1([C@H](C(=O)O5)O)O)CO2)C(=CC(=O)[C@H]4O)C)C)O)O
InChI
InChI=1S/C20H26O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,8-9,11-14,16,22-24,26-27H,5-6H2,1-3H3/t8-,9-,11+,12+,13+,14-,16+,17+,18+,19-,20-/m0/s1
InChIKey
PKICXNXDFYYYGH-QWRBDCSPSA-N
Chemical Structure
2D Structure
2D structure of 13,21-Dihydroeurycomanone
CAS: 129587-06-0
CID: 13936707
Formula: C20H26O9
MW: 410.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight410.4
XLogP3-2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count0
Exact Mass410.15768240
Monoisotopic Mass410.15768240
Topological Polar Surface Area154 Ų
Heavy Atom Count29
Formal Charge0
Complexity855
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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