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3-O- (2'E,4'E-Decadienoyl) -ingenol

CAT: 0804-HY-N7161Size: 1 EachDry Ice: NoHazardous: No
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Description
3-O- (2'E,4'E-Decadienoyl) -ingenol is a natural diterpenoid that shows cytotoxicity against human normal cell lines L-O2 and GES-1, with IC50s of 8.22 μM and 6.67 μM, respectively[1].
CAS Number
466663-11-6
UNSPSC
12352211
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/3-o-2-e-4-e-decadienoyl-ingenol.html
Solubility
10 mM in DMSO
Smiles
CC1=C[C@]23[C@](O)([C@@H](C(CO)=C[C@H](C3=O)[C@H]4[C@@H](C[C@H]2C)C4(C)C)O)[C@H]1OC(/C=C/C=C/CCCCC)=O
Molecular Formula
C30H42O6
Molecular Weight
498.65
References & Citations
[1]Li Zhang, et al. Bio-guided isolation of the cytotoxic terpenoids from the roots of Euphorbia kansui against human normal cell lines L-O2 and GES-1. Int J Mol Sci. 2012;13 (9) :11247-11259.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

3-O-(2'E,4'E-Decadienoyl)-ingenol

[(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] (2E,4E)-deca-2,4-dienoate has been reported in Euphorbia kansui with data available.

CAS Number466663-11-6
PubChem CID9848770
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] (2E,4E)-deca-2,4-dienoate
Molecular FormulaC30H42O6
Molecular Weight498.6
XLogP4.3
Topological Polar Surface Area104
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count36
Formal Charge0
Complexity1020
SMILES
CCCCC/C=C/C=C/C(=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/C30H42O6/c1-6-7-8-9-10-11-12-13-23(32)36-27-18(2)16-29-19(3)14-22-24(28(22,4)5)21(26(29)34)15-20(17-31)25(33)30(27,29)35/h10-13,15-16,19,21-22,24-25,27,31,33,35H,6-9,14,17H2,1-5H3/b11-10+,13-12+/t19-,21+,22-,24+,25-,27+,29+,30+/m1/s1
InChIKey
XMXZQPNIMGCMHC-RIEFUZAHSA-N
Chemical Structure
2D Structure
2D structure of 3-O-(2'E,4'E-Decadienoyl)-ingenol
CAS: 466663-11-6
CID: 9848770
Formula: C30H42O6
MW: 498.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight498.6
XLogP34.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass498.29813906
Monoisotopic Mass498.29813906
Topological Polar Surface Area104 Ų
Heavy Atom Count36
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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