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CHEBI ONTOLOGY - ANNOTATIONS

The Chemical Entities of Biological Interest (ChEBI) ontology is downloaded weekly from EMBL-EBI at http://www.ebi.ac.uk/chebi/. The data is made available under the Creative Commons License (CC BY 3.0, http://creativecommons.org/licenses/by/3.0/). For more information see: Degtyarenko et al. (2008) ChEBI: a database and ontology for chemical entities of biological interest. Nucleic Acids Res. 36, D344–D350.

Term:pneumocandin B0
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Accession:CHEBI:131609 term browser browse the term
Definition:An echinocandin initially isolated as a very minor bioactive fermentation product of Glarea lozoyensis (originally known as Zalerion arboricola). Subsequent random mutagenesis work and optimisation of the fermentation medium permitted the industrial production of pneumocandin B0, which is used as the starting point for the synthesis of the antifungal drug caspofungin.
Synonyms:exact_synonym: (10R,12S)-N-{(2R,6S,9S,11R,12R,14aS,15S,20S,23S,25aS)-20-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6-[(1R)-1-hydroxyethyl]-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-10,12-dimethyltetradecanamide
 related_synonym: Formula=C50H80N8O17;   InChI=1S/C50H80N8O17/c1-5-25(2)20-26(3)12-10-8-6-7-9-11-13-37(66)52-31-22-35(64)46(71)56-48(73)41-33(62)18-19-57(41)50(75)39(34(63)23-36(51)65)54-47(72)40(43(68)42(67)28-14-16-29(60)17-15-28)55-45(70)32-21-30(61)24-58(32)49(74)38(27(4)59)53-44(31)69/h14-17,25-27,30-35,38-43,46,59-64,67-68,71H,5-13,18-24H2,1-4H3,(H2,51,65)(H,52,66)(H,53,69)(H,54,72)(H,55,70)(H,56,73)/t25-,26+,27+,30+,31-,32-,33-,34+,35+,38-,39-,40-,41-,42-,43-,46+/m0/s1;   InChIKey=DQXPFAADCTZLNL-FXDJFZINSA-N;   L 688,786;   L-688786;   SMILES=[C@@]12(N(C[C@@H](C1)O)C([C@H]([C@@H](C)O)NC(=O)[C@](C[C@H]([C@@H](O)NC([C@@H]3[C@H](CCN3C([C@H]([C@@H](CC(N)=O)O)NC(=O)[C@H]([C@@H]([C@H](C4=CC=C(C=C4)O)O)O)NC2=O)=O)O)=O)O)(NC(CCCCCCCC[C@H](C[C@H](CC)C)C)=O)[H])=O)[H];   pneumocandin B(0);   pneumocardin B(0)
 xref: CAS:135575-42-7;   PMID:24086376;   PMID:24270605;   PMID:25527531;   Reaxys:9316734;   Wikipedia:Pneumocandin_Bo



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caspofungin term browser
Symbol Object Name Qualifiers Evidence Notes Source PubMed Reference(s) RGD Reference(s) Position
G Hnmt histamine N-methyltransferase decreases activity ISO caspofungin results in decreased activity of HNMT protein CTD PMID:12921242 NCBI chr 3:6,591,804...6,623,821
Ensembl chr 3:6,591,463...6,624,012
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Term paths to the root
Path 1
Term Annotations click to browse term
  CHEBI ontology 19838
    role 19810
      biological role 19808
        antimicrobial agent 18202
          antifungal agent 17133
            pneumocandin B0 1
              caspofungin + 1
Path 2
Term Annotations click to browse term
  CHEBI ontology 19838
    subatomic particle 19836
      composite particle 19836
        hadron 19836
          baryon 19836
            nucleon 19836
              atomic nucleus 19836
                atom 19836
                  main group element atom 19782
                    p-block element atom 19782
                      carbon group element atom 19722
                        carbon atom 19719
                          organic molecular entity 19719
                            heteroorganic entity 19474
                              organochalcogen compound 19262
                                organooxygen compound 19153
                                  carbon oxoacid 18647
                                    carboxylic acid 18620
                                      carboacyl group 17681
                                        univalent carboacyl group 17681
                                          carbamoyl group 17551
                                            carboxamide 17551
                                              peptide 11122
                                                cyclic peptide 8874
                                                  homodetic cyclic peptide 8397
                                                    pneumocandin B0 1
                                                      caspofungin + 1
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