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Chebulinic acid

CAT: 0013-GTR19166237-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19166237-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Chebulinic acid is a multi-target small molecule that potently inhibits Mycobacterium tuberculosis DNA gyrase and also blocks SMAD-3 phosphorylation and H+ K+-ATPase activity. This makes it a valuable research tool for studies in bacteriology, oncology, and gastroenterology, applicable in both in vitro enzymatic assays and cellular research.
CAS Number
18942-26-2
Product Name Alternative
Inhibit, Inhibitor, H+/K+-ATPase, bacterial DNA gyrase, DNASynthesis, DNA/RNA Synthesis, DNA Synthesis, Chebulinic acid, Protonpump, Proton pump, Proton Pump, TGFb, TGF-b/Smad, TGF-beta/Smad, TGF-beta, TGFbeta, TGFbeta/Smad, TGFβ, TGF-β/Smad, Transforming growth factor beta, Smad, Smad3, RNASynthesis, RNA Synthesis
Field of Research
Cell Biology, Infectious Disease & Virology, Molecular Biology, Pharmacology & Drug Discovery, Stem Cell & Developmental Biology
Purity
98.40% (May vary between batches)
Solubility
DMSO:130 mg/mL (135.89 mM) ; H2O:<1 mg/mL (insoluble)
Smiles
OC1C2C (CC (O) =O) C (=O) OC3C (COC (=O) c4cc (O) c (O) c (O) c4) OC (OC (=O) c4cc (O) c (O) c (O) c4) C (OC (=O) c4cc (O) c (O) c (OC1=O) c24) C3OC (=O) c1cc (O) c (O) c (O) c1
Molecular Formula
C41H32O27
Molecular Weight
956.68
Storage Conditions
Keep away from direct sunlight, keep away from moisture | Powder: -20°C for 3 years | In solvent: -80°C for 1 year | Shipping with blue ice/Shipping at ambient temperature.
Notes
For research use only.

Chemical Information

Chebulinic Acid

chebulinic acid has been reported in Terminalia, Terminalia chebula, and Lumnitzera racemosa with data available.

CAS Number18942-26-2
PubChem CID99937814
IUPAC Name2-[(4R,5S,7R,8R,11S,12S,13R,21S)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid
Molecular FormulaC41H32O27
Molecular Weight956.7
XLogP0.7
Topological Polar Surface Area447
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count27
Rotatable Bond Count12
Heavy Atom Count68
Formal Charge0
Complexity1880
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
InChI
InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22+,24-,30+,31+,33-,34+,41-/m0/s1
InChIKey
YGVHOSGNOYKRIH-AVXZFDTDSA-N
Chemical Structure
2D Structure
2D structure of Chebulinic Acid
CAS: 18942-26-2
CID: 99937814
Formula: C41H32O27
MW: 956.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight956.7
XLogP30.7
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count27
Rotatable Bond Count12
Exact Mass956.11309574
Monoisotopic Mass956.11309574
Topological Polar Surface Area447 Ų
Heavy Atom Count68
Formal Charge0
Complexity1880
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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