Calicheamicin (CHEM057970)
| Record Information | |||||||||
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| Version | 1.0 | ||||||||
| Creation Date | 2026-03-31 21:11:35 UTC | ||||||||
| Update Date | 2026-05-20 19:29:40 UTC | ||||||||
| Accession Number | CHEM057970 | ||||||||
| Identification | |||||||||
| Common Name | Calicheamicin | ||||||||
| Class | Small Molecule | ||||||||
| Description | Calicheamicin (C55H74I1N3O21S4) is a compound found in healthcare, pharmaceuticals, and veterinary products, specifically among antibiotics. It has been recorded as having inhalation and oral exposure routes. Calicheamicin belongs to the carbohydrates and carbohydrate conjugates, a subclass of organooxygen compounds within the organic compounds. Biologically, this compound serves as a prodrug (PMC6724535). Regarding its health effects, calicheamicin is associated with neutropenia (PMC13084601) and thrombocytopenia (PMC13084601). | ||||||||
| Contaminant Sources | Not Available | ||||||||
| Contaminant Type | Not Available | ||||||||
| Chemical Structure |  | ||||||||
| Synonyms | Not Available | ||||||||
| Chemical Formula | C55H74I1N3O21S4 | ||||||||
| Average Molecular Mass | Not Available | ||||||||
| Monoisotopic Mass | 1367.274 g/mol | ||||||||
| CAS Registry Number | 108212-75-5 | ||||||||
| IUPAC Name | S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate | ||||||||
| Traditional Name | Not Available | ||||||||
| SMILES | Not Available | ||||||||
| InChI Identifier | InChI=1S/C55H74IN3O21S4/c1-12-57-30-24-73-35(22-34(30)68-6)78-48-43(63)40(26(3)75-53(48)77-33-17-15-13-14-16-19-55(67)23-32(61)41(58-54(66)72-10)38(33)29(55)18-20-82-84-81-11)59-80-36-21-31(60)50(28(5)74-36)83-51(65)37-25(2)39(56)46(49(71-9)45(37)69-7)79-52-44(64)47(70-8)42(62)27(4)76-52/h13-14,18,26-28,30-31,33-36,40,42-44,47-48,50,52-53,57,59-60,62-64,67H,12,20-24H2,1-11H3,(H,58,66)/b14-13-,29-18+/t26-,27+,28-,30+,31+,33+,34+,35+,36+,40-,42+,43+,44-,47-,48-,50-,52+,53+,55+/m1/s1 | ||||||||
| InChI Key | HXCHCVDVKSCDHU-PJKCJEBCSA-N | ||||||||
| Chemical Taxonomy | |||||||||
| Description | belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene ring. | ||||||||
| Kingdom | Organic compounds | ||||||||
| Super Class | Benzenoids | ||||||||
| Class | Benzene and substituted derivatives | ||||||||
| Sub Class | Benzoic acids and derivatives | ||||||||
| Direct Parent | 3-halobenzoic acids and derivatives | ||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||
| External Descriptors | Not Available | ||||||||
| Biological Properties | |||||||||
| Status | Detected and Not Quantified | ||||||||
| Origin | Not Available | ||||||||
| Cellular Locations | Not Available | ||||||||
| Biofluid Locations | Not Available | ||||||||
| Tissue Locations | Not Available | ||||||||
| Pathways | Not Available | ||||||||
| Applications | Not Available | ||||||||
| Biological Roles | |||||||||
| Chemical Roles | Not Available | ||||||||
| Physical Properties | |||||||||
| State | Not Available | ||||||||
| Appearance | Not Available | ||||||||
| Experimental Properties |
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| Predicted Properties | Not Available | ||||||||
| Spectra | |||||||||
| Spectra | Not Available | ||||||||
| Toxicity Profile | |||||||||
| Route of Exposure | Not Available | ||||||||
| Mechanism of Toxicity | Not Available | ||||||||
| Metabolism | Not Available | ||||||||
| Toxicity Values | Not Available | ||||||||
| Lethal Dose | Not Available | ||||||||
| Carcinogenicity (IARC Classification) | Not Available | ||||||||
| Uses/Sources | Not Available | ||||||||
| Minimum Risk Level | Not Available | ||||||||
| Health Effects | Not Available | ||||||||
| Symptoms | Not Available | ||||||||
| Treatment | Not Available | ||||||||
| Concentrations | |||||||||
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| External Links | |||||||||
| DrugBank ID | Not Available | ||||||||
| HMDB ID | Not Available | ||||||||
| FooDB ID | Not Available | ||||||||
| Phenol Explorer ID | Not Available | ||||||||
| KNApSAcK ID | Not Available | ||||||||
| BiGG ID | Not Available | ||||||||
| BioCyc ID | Not Available | ||||||||
| METLIN ID | Not Available | ||||||||
| PDB ID | Not Available | ||||||||
| Wikipedia Link | Calicheamicin | ||||||||
| Chemspider ID | Not Available | ||||||||
| ChEBI ID | Not Available | ||||||||
| PubChem Compound ID | 11840932 | ||||||||
| Kegg Compound ID | Not Available | ||||||||
| YMDB ID | Not Available | ||||||||
| ECMDB ID | Not Available | ||||||||
| References | |||||||||
| Synthesis Reference | Not Available | ||||||||
| MSDS | Not Available | ||||||||
| General References | Not Available | ||||||||
