CHEBI:84073 - aminocandin

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ChEBI Name aminocandin
ChEBI ID CHEBI:84073
Definition A member of the family of echinocandins that shows broad-spectrum in vitro activity against Aspergillus and Candida spp.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C56H79N9O14
Net Charge 0
Average Mass 1102.27840
Monoisotopic Mass 1101.57465
InChI InChI=1S/C56H79N9O14/c1-4-5-6-7-8-9-24-79-41-20-16-36(17-21-41)35-12-14-37(15-13-35)50(72)60-42-26-38(58-23-22-57)28-59-54(76)48-49(71)32(2)29-65(48)55(77)43(31-66)61-53(75)47(45(70)25-34-10-18-39(68)19-11-34)63-52(74)44-27-40(69)30-64(44)56(78)46(33(3)67)62-51(42)73/h10-21,32-33,38,40,42-49,58,66-71H,4-9,22-31,57H2,1-3H3,(H,59,76)(H,60,72)(H,61,75)(H,62,73)(H,63,74)/t32-,33+,38?,40+,42-,43-,44-,45+,46-,47-,48-,49-/m0/s1
InChIKey UMNFJRNUJIBDSK-NMVZEWDOSA-N
SMILES CCCCCCCCOc1ccc(cc1)-c1ccc(cc1)C(=O)N[C@H]1CC(CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)Cc1ccc(O)cc1)NCCN
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): 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-beta-glucan synthase (EC 2.4.1.34).
(via echinocandin )
antifungal agent
An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce.
(via antibiotic antifungal agent )
Application(s): antiinfective agent
A substance used in the prophylaxis or therapy of infectious diseases.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing aminocandin (CHEBI:84073) has role antiinfective agent (CHEBI:35441)
aminocandin (CHEBI:84073) is a aromatic ether (CHEBI:35618)
aminocandin (CHEBI:84073) is a echinocandin (CHEBI:57248)
aminocandin (CHEBI:84073) is a homodetic cyclic peptide (CHEBI:24613)
IUPAC Name
N-[(2R,6S,9S,14aS,15S,16S,20S,23S,25aS)-11-[(2-aminoethyl)amino]-2,15-dihydroxy-6-[(1R)-1-hydroxyethyl]-23-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-20-(hydroxymethyl)-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl]-4'-(octyloxy)biphenyl-4-carboxamide
Synonyms Sources
HMR3270 ChEBI
IP960 ChEBI
Manual Xrefs Databases
Aminocandin Wikipedia
DB05128 DrugBank
View more database links
Registry Number Type Source
12385979 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
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Last Modified
15 July 2015