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Monomethyl kolavate

CAT: 0931-TN4578Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN4578Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
24513-41-5
Target
Parasite, Antifection
Related Pathways
Microbiology/Virology
Bioactivity
Monomethyl kolavate is a power Trypanosoma brucei glyceraldehyde-3-phosphate dehydrogenase (TbGAPDH) inhibitor, with an IC50 value of 12uM.
Smiles
COC(=O)\C=C(/C)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC=C2C(O)=O
Molecular Formula
C21H32O4
Molecular Weight
348.48
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Monomethyl kolavate

(4aR,5S,6R,8aR)-5-[(3E)-5-methoxy-3-methyl-5-oxopent-3-en-1-yl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid has been reported in Prioria balsamifera with data available.

CAS Number24513-41-5
PubChem CID11462192
IUPAC Name(4aR,5S,6R,8aR)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
Molecular FormulaC21H32O4
Molecular Weight348.5
XLogP5.8
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count25
Formal Charge0
Complexity603
SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)OC)/C)CCC=C2C(=O)O)C
InChI
InChI=1S/C21H32O4/c1-14(13-18(22)25-5)9-11-20(3)15(2)10-12-21(4)16(19(23)24)7-6-8-17(20)21/h7,13,15,17H,6,8-12H2,1-5H3,(H,23,24)/b14-13+/t15-,17-,20+,21+/m1/s1
InChIKey
CCDSRPQULZAXRF-LIECZFJOSA-N
Chemical Structure
2D Structure
2D structure of Monomethyl kolavate
CAS: 24513-41-5
CID: 11462192
Formula: C21H32O4
MW: 348.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight348.5
XLogP35.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass348.23005950
Monoisotopic Mass348.23005950
Topological Polar Surface Area63.6 Ų
Heavy Atom Count25
Formal Charge0
Complexity603
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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