Natural Product (NP) Details

General Information of the NP (ID: NP6651)
Name
Caspofungin acetate
Synonyms
Caspofungin acetate; Cancidas; caspofungin diacetate; 179463-17-3; Cancidas (TN); Caspofungin (Acetate); acetic acid;N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide; SCHEMBL149293; CHEMBL4297142; Caspofungin acetate (JAN/USAN); C56H96N10O19; MFCD08141839; AKOS025401982; AC-27763; Y1176; D02501; W-5367; 463C173
    Click to Show/Hide
Species Origin Glarea lozoyensis ...     Click to Show/Hide
Glarea lozoyensis
Kingdom: Fungi
Phylum: Ascomycota
Class: Leotiomycetes
Order: Helotiales
Family: Helotiaceae
Genus: Glarea
Species: Glarea lozoyensis
Disease Fungal infection [ICD-11: 1F29-1F2F] Phase 3 [1]
Structure
Click to Download Mol
2D MOL

3D MOL

    Click to Show/Hide the Molecular Information and External Link(s) of This Natural Product
Formula
C56H96N10O19
PubChem CID
6850808
Canonical SMILES
CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CCN)O)O)NCCN)O.CC(=O)O.CC(=O)O
InChI
1S/C52H88N10O15.2C2H4O2/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72;2*1-2(3)4/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75);2*1H3,(H,3,4)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+;;/m1../s1
InChIKey
OGUJBRYAAJYXQP-LLXMLGLCSA-N
CAS Number
CAS 179463-17-3
Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally
    α. A List of Drug(s) Whose Efficacy can be Enhanced by This NP
          Amphotericin B      Fungal infection     Click to Show/Hide the Molecular Data of This Drug
                 Achieving Therapeutic Synergy     Click to Show/Hide
                    Representative Experiment Reporting the Effect of This Combination [2]
                    Detail(s)  Combination Info  click to show the detail info of this combination
                    In-vivo Model For a xenograft model, mice were rendered diabetic with a single intraperitoneal injection of 210 mg of streptozocin per kg of body weight.
                    Experimental
                    Result(s)		 Combination therapy improved survival compared to that of mice given monotherapy and that of untreated controls (P < 0.05) but did not improve organ clearance.
References
Reference 1 ClinicalTrials.gov (NCT00379964) A 28 - 90 Days Study to Evaluate the Safety, Tolerability, and Efficacy of Caspofungin Injection as Empirical Therapy in Indian Adults With Persistent Fever and Neutropenia (0991-053)(COMPLETED)
Reference 2 Combination therapy with amphotericin B lipid complex and caspofungin acetate of disseminated zygomycosis in diabetic ketoacidotic mice. Antimicrob Agents Chemother. 2005 Feb;49(2):830-2.
 Download Picture         KEGG Link