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Ent-Toddalolactone

CAT: 0804-HY-N11431-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N11431-01Size:1 mg
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Description
Ent-Toddalolactone is a natural compound with anti-inflammatory and anticancer activities. Ent-Toddalolactone has shown inhibitory effects on phosphodiesterase-4 (PDE4) in vitro and is a potential drug target for inhibiting asthma and chronic obstructive pulmonary disease. The activity of ent-Toddalolactone is related to its unique chemical structure, and some of its derivatives showed IC50 values below 10 μM in inhibition experiments, showing high biological activity[1].
CAS Number
1570054-19-1
UNSPSC
12352005
Target
Phosphodiesterase (PDE)
Type
Natural Products
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/ent-toddalolactone.html
Smiles
CC(C)(O)[C@@H](O)CC1=C(OC)C=C(OC(C=C2)=O)C2=C1OC
Molecular Formula
C16H20O6
Molecular Weight
308.33
References & Citations
[1]Prenylated coumarins: natural phosphodiesterase-4 inhibitors from Toddalia asiatica
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Ent-toddalolactone

(S)-6-(2,3-Dihydroxy-3-methylbutyl)-5,7-dimethoxy-2H-chromen-2-one has been reported in Toddalia asiatica and Zanthoxylum asiaticum with data available.

CAS Number1570054-19-1
PubChem CID25721348
IUPAC Name6-[(2S)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one
Molecular FormulaC16H20O6
Molecular Weight308.33
XLogP1.4
Topological Polar Surface Area85.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count22
Formal Charge0
Complexity432
SMILES
CC(C)([C@H](CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)O)O
InChI
InChI=1S/C16H20O6/c1-16(2,19)13(17)7-10-11(20-3)8-12-9(15(10)21-4)5-6-14(18)22-12/h5-6,8,13,17,19H,7H2,1-4H3/t13-/m0/s1
InChIKey
GLWPLQBQHWYKRK-ZDUSSCGKSA-N
Chemical Structure
2D Structure
2D structure of Ent-toddalolactone
CAS: 1570054-19-1
CID: 25721348
Formula: C16H20O6
MW: 308.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight308.33
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass308.12598835
Monoisotopic Mass308.12598835
Topological Polar Surface Area85.2 Ų
Heavy Atom Count22
Formal Charge0
Complexity432
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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TN7021-01Ent-toddalolactone
BA8057-20Toddalolactone
372026Toddalolactone discontinued
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