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A 80915A

CAT: 0013-GTR19198402-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19198402-02Size:100 mg
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Description
A80915A is a semi-naphthoquinone antibiotic from Streptomyces aculeolatus that acts as a potent, conformation-dependent inhibitor of gastric H+/K+-ATPase. Its inhibition kinetics are slowed by potassium, which alters enzyme accessibility. This compound is used in biochemical research to study proton pump function and inhibition mechanisms in both in vitro and ex vivo gastric acid secretion models.
CAS Number
127875-60-9
Field of Research
Pharmacology & Drug Discovery
Smiles
Cc1c (O) cc2C (=O) C3 (CC4C (=C) CCC (Cl) C4 (C) C) OC (C) (C) C (Cl) CC3 (Cl) C (=O) c2c1O
Molecular Formula
C26H31Cl3O5
Molecular Weight
529.88
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

A 80915A

antibiotic complex from Streptomyces aculeolatus

CAS Number127875-60-9
PubChem CID195548
IUPAC Name3,4a-dichloro-10a-[(3-chloro-2,2-dimethyl-6-methylidenecyclohexyl)methyl]-6,8-dihydroxy-2,2,7-trimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
Molecular FormulaC26H31Cl3O5
Molecular Weight529.9
XLogP6.2
Topological Polar Surface Area83.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count34
Formal Charge0
Complexity903
SMILES
CC1=C(C=C2C(=C1O)C(=O)C3(CC(C(OC3(C2=O)CC4C(=C)CCC(C4(C)C)Cl)(C)C)Cl)Cl)O
InChI
InChI=1S/C26H31Cl3O5/c1-12-7-8-17(27)23(3,4)15(12)10-26-21(32)14-9-16(30)13(2)20(31)19(14)22(33)25(26,29)11-18(28)24(5,6)34-26/h9,15,17-18,30-31H,1,7-8,10-11H2,2-6H3
InChIKey
JCIYFFNGTHMEDE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of A 80915A
CAS: 127875-60-9
CID: 195548
Formula: C26H31Cl3O5
MW: 529.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight529.9
XLogP36.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass528.123707
Monoisotopic Mass528.123707
Topological Polar Surface Area83.8 Ų
Heavy Atom Count34
Formal Charge0
Complexity903
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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