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Adxanthromycin A

CAT: 0013-GTR19248427-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19248427-01Size:50 mg
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Description
Adxanthromycin A is a microbial metabolite that acts as a potent inhibitor of the ICAM-1/LFA-1 cell adhesion pathway. It is utilized in immunological and inflammation research, with studies demonstrating its efficacy in both in vitro assays and in vivo models of inflammatory disease.
CAS Number
223740-97-4
Field of Research
Signal Transduction
Smiles
O (O[C@@]1 (C) C=2C (C (=O) C=3C1=CC=C (C) C3O) =C (C) C (C (O) =O) =C (O) C2) [C@@]4 (C) C=5C (C (=O) C=6C4=CC=C (C) C6O) =C (C) C (C (O) =O) =C (O[C@H]7O[C@H] (CO) [C@H] (O) [C@H] (O) [C@H]7O) C5
Molecular Formula
C42H40O17
Molecular Weight
816.757
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Adxanthromycin

Adxanthromycin is a member of anthracenes.

CAS Number223740-97-4
PubChem CID139588875
IUPAC Name(10S)-10-[(9S)-3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid
Molecular FormulaC42H40O17
Molecular Weight816.8
XLogP4.8
Topological Polar Surface Area287
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count17
Rotatable Bond Count8
Heavy Atom Count59
Formal Charge0
Complexity1630
SMILES
CC1=C(C2=C(C=C1)[C@@](C3=CC(=C(C(=C3C2=O)C)C(=O)O)O)(C)OO[C@@]4(C5=C(C(=C(C=C5)C)O)C(=O)C6=C(C(=C(C=C64)O[C@@H]7[C@H]([C@H]([C@H]([C@@H](O7)CO)O)O)O)C(=O)O)C)C)O
InChI
InChI=1S/C42H40O17/c1-14-7-9-18-29(31(14)45)34(48)25-16(3)27(38(52)53)22(44)11-20(25)41(18,5)58-59-42(6)19-10-8-15(2)32(46)30(19)35(49)26-17(4)28(39(54)55)23(12-21(26)42)56-40-37(51)36(50)33(47)24(13-43)57-40/h7-12,24,33,36-37,40,43-47,50-51H,13H2,1-6H3,(H,52,53)(H,54,55)/t24-,33-,36-,37-,40-,41+,42+/m0/s1
InChIKey
JQXRWMLDLWYXKW-XUSXOZRFSA-N
Chemical Structure
2D Structure
2D structure of Adxanthromycin
CAS: 223740-97-4
CID: 139588875
Formula: C42H40O17
MW: 816.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight816.8
XLogP34.8
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count17
Rotatable Bond Count8
Exact Mass816.22654980
Monoisotopic Mass816.22654980
Topological Polar Surface Area287 Ų
Heavy Atom Count59
Formal Charge0
Complexity1630
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TN9105-01Adxanthromycin A

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