anidulafungin (CHEBI:55346)

EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:55346 - anidulafungin

Take structure to advanced search

ChEBI ID	CHEBI:55346
ChEBI Name	anidulafungin
Stars
Definition	A semisynthetic echinocandin anti-fungal drug. It is active against Aspergillus and Candida species and is used for the treatment of invasive candidiasis.
Last Modified	10 April 2018
Submitter	Steve
Downloads	Molfile

Formula	C58H73N7O17
Net Charge	0
Average Mass	1140.254
Monoisotopic Mass	1139.50629
SMILES	[H][C@@]1([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)c2ccc(-c3ccc(-c4ccc(OCCCCC)cc4)cc3)cc2)C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C1=O
InChI	InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1
InChIKey	JHVAMHSQVVQIOT-MFAJLEFUSA-N

Wikipedia

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.
Application:	antifungal drug Any antifungal agent used to prevent or treat fungal infections in humans or animals.

ChEBI Ontology

Outgoing Relation(s)
	anidulafungin (CHEBI:55346) is a antibiotic antifungal drug (CHEBI:87113)
	anidulafungin (CHEBI:55346) is a azamacrocycle (CHEBI:52898)
	anidulafungin (CHEBI:55346) is a echinocandin (CHEBI:57248)
	anidulafungin (CHEBI:55346) is a heterodetic cyclic peptide (CHEBI:24533)
	anidulafungin (CHEBI:55346) is a semisynthetic derivative (CHEBI:72588)

IUPAC Name
N-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-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''-(pentyloxy)-1,1':4',1''-terphenyl-4-carboxamide

INNs	Source
anidulafungin	ChemIDplus
anidulafunginum	WHO MedNet
anidulafungine	WHO MedNet
anidulafungina	WHO MedNet

Brand Name	Source
Eraxis	KEGG DRUG

Manual Xrefs	Databases
D03211	KEGG DRUG
DB00362	DrugBank
Anidulafungin	Wikipedia

Registry Numbers	Sources
Reaxys:7408417	Reaxys
CAS:166663-25-8	KEGG DRUG
CAS:166663-25-8	DrugBank
CAS:166663-25-8	ChemIDplus

Citations