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CHEBI:474180 - caspofungin
| Formula | C52H88N10O15 |
| Net Charge | 0 |
| Average Mass | 1093.331 |
| Monoisotopic Mass | 1092.64306 |
| SMILES | [H][C@@]12C[C@@H](O)CN1C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@]([H])(NC(=O)CCCCCCCC[C@@H](C)C[C@@H](C)CC)C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]1[C@@H](O)CCN1C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c1ccc(O)cc1)NC2=O |
| InChI | InChI=1S/C52H88N10O15/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/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)/t28-,29+,30+,33+,34-,35-,36+,37-,38+,40-,41-,42-,43-,44-,45-,46-/m0/s1 |
| InChIKey | JYIKNQVWKBUSNH-WVDDFWQHSA-N |
| Roles Classification |
|---|
| Chemical Roles: | Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). |
| Biological Roles: | EC 2.4.1.34 (1,3-beta-glucan synthase) inhibitor A EC 2.4.1.* (hexosyltransferase) inhibitor that inhibits the action of 1,3-β-glucan synthase (EC 2.4.1.34). antifungal agent An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce. antifungal drug Any antifungal agent used to prevent or treat fungal infections in humans or animals. antifungal agent An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce. antifungal agent An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce. |
| Applications: | antiinfective agent A substance used in the prophylaxis or therapy of infectious diseases. antifungal drug Any antifungal agent used to prevent or treat fungal infections in humans or animals. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| caspofungin (CHEBI:474180) has functional parent pneumocandin B0 (CHEBI:131609) |
| caspofungin (CHEBI:474180) has role antiinfective agent (CHEBI:35441) |
| caspofungin (CHEBI:474180) is a antibiotic antifungal drug (CHEBI:87113) |
| caspofungin (CHEBI:474180) is a echinocandin (CHEBI:57248) |
| caspofungin (CHEBI:474180) is a homodetic cyclic peptide (CHEBI:24613) |
| caspofungin (CHEBI:474180) is a semisynthetic derivative (CHEBI:72588) |
| Incoming Relation(s) |
| caspofungin acetate (CHEBI:59900) has part caspofungin (CHEBI:474180) |
| IUPAC Name |
|---|
| (10R,12S)-N-{(2R,6S,9S,11R,12S,14aS,15S,20S,23S,25aS)-12-[(2-aminoethyl)amino]-20-[(1R)-3-amino-1-hydroxypropyl]-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,15-trihydroxy-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 |
| INN | Source |
|---|---|
| caspofungin | ChemIDplus |
| Synonyms | Source |
|---|---|
| Caspofungin | ChEMBL |
| (4R,5S)-5-((2-aminoethyl)amino)-N2-(10,12-dimethyltetradecanoyl)-4-hydroxy-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-(p-hydroxyphenyl)-L-threonyl-threo-3-hydroxy-L-ornithyl-trans-3-hydroxy-L-proline cyclic (6-1)-peptide | ChemIDplus |
| 1-[(4R,5S)-5-[(2-aminoethyl)amino]-N2-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine]-5-[(3R)-3-hydroxy-L-ornithine]-pneumocandin B0 | ChEBI |
| Citations |
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