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Toddacoumalone

CAT: 0931-T75486-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T75486-02Size:50 mg
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CAS Number
139750-79-1
Target
Others, PDE
Related Pathways
Metabolism, Others
Bioactivity
Toddacoumalone, a natural compound, exhibits moderate potency as an inhibitor of phosphodiesterase 4 (PDE4) and possesses traits that are not fully ideal for an agent. It has potential application in the study of inflammatory conditions, including psoriasis [1].
Smiles
C(=C(C)C)[C@H]1C2=C(C=3C(N(C)C2=O)=CC=CC3)O[C@](/C=C/C4=C5C(=C(OC)C=C4OC)C=CC(=O)O5)(C)C1
Molecular Formula
C31H31NO6
Molecular Weight
513.58
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Toddacoumalone

Toddacoumalone has been reported in Toddalia asiatica and Zanthoxylum asiaticum with data available.

CAS Number139750-79-1
PubChem CID86302487
IUPAC Name(2R,4S)-2-[(E)-2-(5,7-dimethoxy-2-oxochromen-8-yl)ethenyl]-2,6-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c]quinolin-5-one
Molecular FormulaC31H31NO6
Molecular Weight513.6
XLogP5.4
Topological Polar Surface Area74.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count38
Formal Charge0
Complexity1070
SMILES
CC(=C[C@@H]1C[C@](OC2=C1C(=O)N(C3=CC=CC=C32)C)(C)/C=C/C4=C(C=C(C5=C4OC(=O)C=C5)OC)OC)C
InChI
InChI=1S/C31H31NO6/c1-18(2)15-19-17-31(3,38-29-20-9-7-8-10-23(20)32(4)30(34)27(19)29)14-13-22-25(36-6)16-24(35-5)21-11-12-26(33)37-28(21)22/h7-16,19H,17H2,1-6H3/b14-13+/t19-,31+/m1/s1
InChIKey
IOVBMEHJQSKXAU-CSLHTZHMSA-N
Chemical Structure
2D Structure
2D structure of Toddacoumalone
CAS: 139750-79-1
CID: 86302487
Formula: C31H31NO6
MW: 513.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight513.6
XLogP35.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass513.21513771
Monoisotopic Mass513.21513771
Topological Polar Surface Area74.3 Ų
Heavy Atom Count38
Formal Charge0
Complexity1070
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5817405Toddacoumalone

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