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Ingenol-3-palmitate

CAT: 0804-HY-137242-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-137242-01Size:1 mg
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Description
Ingenol-3-palmitate, an ingenane diterpenoid, is a nature product that could be isolated from the roots of Euphorbia ebracteolata. Ingenol-3-palmitate is a potent HIV-1 (HIV) inhibitor with an IC50 value of 4.1 nM[1].
CAS Number
52557-26-3
UNSPSC
12352211
Hazard Statement
H302, H315, H319, H335
Target
HIV
Type
Natural Products
Related Pathways
Anti-infection
Applications
COVID-19-anti-virus
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/ingenol-3-palmitate.html
Purity
99.65
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
O[C@@]12[C@]3(C=C([C@@H]2OC(CCCCCCCCCCCCCCC)=O)C)C([C@](C=C([C@H]1O)CO)([H])[C@@]4([H])[C@@](C4(C)C)([H])C[C@H]3C)=O
Molecular Formula
C36H58O6
Molecular Weight
586.84
Precautions
H302, H315, H319, H335
References & Citations
[1]Huang YS, et, al. Potent Anti-HIV Ingenane Diterpenoids from Euphorbia ebracteolata. J Nat Prod. 2019 Jun 28;82 (6) :1587-1592.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Natural Products
Clinical Information
No Development Reported
Isoform
HIV-1

Chemical Information

Ingenol 3-hexadecanoate

Ingenol 3-palmitate has been reported in Euphorbia lathyris with data available.

CAS Number52557-26-3
PubChem CID56841025
IUPAC Name[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate
Molecular FormulaC36H58O6
Molecular Weight586.8
XLogP8.1
Topological Polar Surface Area104
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count17
Heavy Atom Count42
Formal Charge0
Complexity1030
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)CO)O)O)C
InChI
InChI=1S/C36H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)42-33-24(2)22-35-25(3)20-28-30(34(28,4)5)27(32(35)40)21-26(23-37)31(39)36(33,35)41/h21-22,25,27-28,30-31,33,37,39,41H,6-20,23H2,1-5H3/t25-,27+,28-,30+,31-,33+,35+,36+/m1/s1
InChIKey
DOSPRDHNGNPKKJ-BYPUAWAASA-N
Chemical Structure
2D Structure
2D structure of Ingenol 3-hexadecanoate
CAS: 52557-26-3
CID: 56841025
Formula: C36H58O6
MW: 586.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight586.8
XLogP38.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count17
Exact Mass586.42333957
Monoisotopic Mass586.42333957
Topological Polar Surface Area104 Ų
Heavy Atom Count42
Formal Charge0
Complexity1030
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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