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A 83586C

CAT: 0013-GTR19224429-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19224429-02Size:500 mg
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Description
A-83586C is a Streptomyces-derived depsipeptide antibiotic with potent in vitro activity against Gram-positive bacteria. This compound is a research tool that potently inhibits β-catenin/TCF4 signaling and E2F-mediated transcription in cancer cells, downregulating targets like osteopontin and E2F1 while modulating retinoblastoma protein phosphorylation. Its mechanisms support investigations in oncology, particularly in Wnt signaling and cell cycle pathways.
CAS Number
116364-81-9
Field of Research
Infectious Disease & Virology
Smiles
[C@@] (C (N[C@H]1[C@H] (C (C) C) OC (=O) [C@@] ([C@H] (C) O) (NC (=O) [C@]2 (N (C (=O) [C@@H] (C) N (C) C (=O) [C@H] (C) N (O) C (=O) [C@@]3 (N (C1=O) NCCC3) [H]) NCCC2) [H]) [H]) =O) (CC) (O) [C@]4 (O) O[C@H] (\C (=C\[C@@H] (C (/C (=C/C) /C) =O) C) \C) [C@@H] (C) CC4
Molecular Formula
C47H76N8O14
Molecular Weight
977.15
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

A 83586C

from Streptomyces karnatakensis; cyclic hexadepsipeptide; structure given in first source

CAS Number116364-81-9
PubChem CID6449925
IUPAC Name(2S)-2-[(2R,5S,6S)-6-[(2E,4S,6E)-4,6-dimethyl-5-oxoocta-2,6-dien-2-yl]-2-hydroxy-5-methyloxan-2-yl]-2-hydroxy-N-[(3R,6S,9R,16S,17S,20R,23S)-7-hydroxy-20-[(1S)-1-hydroxyethyl]-3,4,6-trimethyl-2,5,8,15,19,22-hexaoxo-17-propan-2-yl-18-oxa-1,4,7,13,14,21,27-heptazatricyclo[21.4.0.09,14]heptacosan-16-yl]butanamide
Molecular FormulaC47H76N8O14
Molecular Weight977.2
XLogP3
Topological Polar Surface Area297
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count16
Rotatable Bond Count10
Heavy Atom Count69
Formal Charge0
Complexity2020
SMILES
CC[C@@](C(=O)N[C@H]1[C@@H](OC(=O)[C@H](NC(=O)[C@@H]2CCCNN2C(=O)[C@H](N(C(=O)[C@@H](N(C(=O)[C@H]3CCCNN3C1=O)O)C)C)C)[C@H](C)O)C(C)C)([C@]4(CC[C@@H]([C@H](O4)/C(=C/[C@H](C)C(=O)/C(=C/C)/C)/C)C)O)O
InChI
InChI=1S/C47H76N8O14/c1-13-25(5)36(57)27(7)23-28(8)38-26(6)19-20-47(66,69-38)46(65,14-2)45(64)51-35-37(24(3)4)68-44(63)34(31(11)56)50-39(58)32-17-15-21-48-53(32)41(60)29(9)52(12)40(59)30(10)55(67)42(61)33-18-16-22-49-54(33)43(35)62/h13,23-24,26-27,29-35,37-38,48-49,56,65-67H,14-22H2,1-12H3,(H,50,58)(H,51,64)/b25-13+,28-23+/t26-,27-,29+,30-,31-,32-,33+,34+,35-,37-,38-,46+,47+/m0/s1
InChIKey
BJRNAAQGIMGUML-IYSUCPQHSA-N
Chemical Structure
2D Structure
2D structure of A 83586C
CAS: 116364-81-9
CID: 6449925
Formula: C47H76N8O14
MW: 977.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight977.2
XLogP33
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count16
Rotatable Bond Count10
Exact Mass976.54809913
Monoisotopic Mass976.54809913
Topological Polar Surface Area297 Ų
Heavy Atom Count69
Formal Charge0
Complexity2020
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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