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Isodonal

CAT: 0804-HY-N8646-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N8646-02Size:5 mg
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Description
Isodonal is a N-pentane diterpene compound with potential cytotoxic, antitumor, inhibitory oxidative phosphorylation and antiingestion activities. Isodonal can be isolated from the leaves of Isodon wikstroemioides and is used in the study of gastrointestinal diseases, anti-tumor and anti-inflammatory[1].
CAS Number
16964-56-0
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/isodonal.html
Solubility
10 mM in DMSO
Smiles
O=C[C@H](C1(C)C)[C@]([C@H](CC1)OC(C)=O)(COC2=O)[C@@]3([H])[C@]2(C(C4=C)=O)C[C@H]4C[C@@H]3O
Molecular Formula
C22H28O7
Molecular Weight
404.45
References & Citations
[1]Wu S H, et al. Diterpenoids from Isodon wikstroemioides[J]. Phytochemistry, 1993, 34 (4) : 1099-1102.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Isodonal

Isodonal has been reported in Isodon japonicus, Isodon angustifolius, and other organisms with data available.

CAS Number16964-56-0
PubChem CID14395549
IUPAC Name[(1S,1'S,3'R,5S,6S,7S,9S)-3'-formyl-7-hydroxy-4',4'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl] acetate
Molecular FormulaC22H28O7
Molecular Weight404.5
XLogP1.5
Topological Polar Surface Area107
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity814
SMILES
CC(=O)O[C@H]1CCC([C@H]([C@@]12COC(=O)[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O)C=O)(C)C
InChI
InChI=1S/C22H28O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)28-10-22(17)15(9-23)20(3,4)6-5-16(22)29-12(2)24/h9,13-17,25H,1,5-8,10H2,2-4H3/t13-,14+,15-,16+,17-,21+,22+/m1/s1
InChIKey
ORDKVFHKMGUXSQ-MVVUPFSZSA-N
Chemical Structure
2D Structure
2D structure of Isodonal
CAS: 16964-56-0
CID: 14395549
Formula: C22H28O7
MW: 404.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.5
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass404.18350323
Monoisotopic Mass404.18350323
Topological Polar Surface Area107 Ų
Heavy Atom Count29
Formal Charge0
Complexity814
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
380526Isodonal

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