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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:irinotecan hydrochloride hydrate
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Accession:CHEBI:90881 term browser browse the term
Definition:A hydrate that is the trihydrate form of irinotecan hydrochloride. Onivyde is used in combination with fluorouracil and leucovorin, for the treatment of patients with metastatic adenocarcinoma of the pancreas after disease progression following gemcitabine-based therapy. It is converted via hydrolysis of the carbamate linkage to its active metabolite, SN-38, which is ~1000 times more active.
Synonyms:exact_synonym: (4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-bipiperidine]-1'-carboxylate hydrochloride--water (1/3);   1-[1-({[(4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl]oxy}carbonyl)piperidin-4-yl]piperidin-1-ium chloride--water (1/3)
 related_synonym: CPT 11;   Camptosar;   Formula=C33H45ClN4O9;   InChI=1S/C33H38N4O6.ClH.3H2O/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;;;;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H;3*1H2/t33-;;;;/m0..../s1;   InChIKey=KLEAIHJJLUAXIQ-JDRGBKBRSA-N;   Irinotecan hydrochloride;   ONIVYDE;   SMILES=C1(=CC=C2C(=C1)C(=C3C(=N2)C=4N(C3)C(C5=C(C4)[C@](C(OC5)=O)(CC)O)=O)CC)OC(=O)N6CCC(CC6)N7CCCCC7.Cl.O.O.O;   U-101,440E;   irinotecan hydrochloride trihydrate;   irinotecan monohydrochloride trihydrate
 xref: CAS:136572-09-3;   DrugBank:DB00762;   KEGG:D01061;   PMID:23984532;   PMID:24190390;   PMID:24424522;   PMID:24585045;   PMID:25233635;   PMID:25248893;   PMID:25750295;   PMID:26309154;   PMID:26352218;   PMID:26526067;   PMID:26531131;   PMID:26540095;   PMID:26656185;   PMID:26706406;   Reaxys:4838283;   Wikipedia:Irinotecan



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Term Annotations click to browse term
  CHEBI ontology 19860
    role 19832
      application 19675
        pro-agent 11550
          prodrug 11310
            irinotecan hydrochloride hydrate 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19860
    subatomic particle 19858
      composite particle 19858
        hadron 19858
          baryon 19858
            nucleon 19858
              atomic nucleus 19858
                atom 19858
                  main group element atom 19804
                    p-block element atom 19804
                      halogen 18683
                        chlorine atom 18473
                          chlorine molecular entity 18473
                            elemental chlorine 8790
                              monoatomic chlorine 8775
                                chloride 8775
                                  chloride salt 8775
                                    organic chloride salt 1102
                                      hydrochloride 730
                                        irinotecan hydrochloride (anhydrous) 0
                                          irinotecan hydrochloride hydrate 0
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