tacrolimus (anhydrous) (CHEBI:61049)

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CHEBI:61049 - tacrolimus (anhydrous)

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ChEBI Name	tacrolimus (anhydrous)

ChEBI ID	CHEBI:61049

Definition	A macrolide lactam containing a 23-membered lactone ring, originally isolated from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis.

Stars	This entity has been manually annotated by the ChEBI Team.

Submitter	Harold Drabkin

Secondary ChEBI IDs	CHEBI:42555, CHEBI:4958

Supplier Information	ChemicalBook:CB9772399, eMolecules:26941752, Selleckchem:FK-506-(Tacrolimus), ZINC000169289411

Download	Molfile XML SDF

more structures >>

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M END): 22 ms

reading 126 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

126 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

Script completed

Jmol script terminated

Molfile expand

Formula

C44H69NO12

Net Charge

Average Mass

804.01820

Monoisotopic Mass

803.48198

InChI

InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1

InChIKey

QJJXYPPXXYFBGM-LFZNUXCKSA-N

SMILES

CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC)[C@H](C[C@H]2C)OC

Roles Classification
Biological Role(s):	bacterial metabolite Any prokaryotic metabolite produced during a metabolic reaction in bacteria. immunosuppressive agent An agent that suppresses immune function by one of several mechanisms of action. Classical cytotoxic immunosuppressants act by inhibiting DNA synthesis. Others may act through activation of T-cells or by inhibiting the activation of helper cells. In addition, an immunosuppressive agent is a role played by a compound which is exhibited by a capability to diminish the extent and/or voracity of an immune response.

Application(s):	immunosuppressive agent An agent that suppresses immune function by one of several mechanisms of action. Classical cytotoxic immunosuppressants act by inhibiting DNA synthesis. Others may act through activation of T-cells or by inhibiting the activation of helper cells. In addition, an immunosuppressive agent is a role played by a compound which is exhibited by a capability to diminish the extent and/or voracity of an immune response.

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	tacrolimus (anhydrous) (CHEBI:61049) has role bacterial metabolite (CHEBI:76969) tacrolimus (anhydrous) (CHEBI:61049) has role immunosuppressive agent (CHEBI:35705) tacrolimus (anhydrous) (CHEBI:61049) is a macrolide lactam (CHEBI:145565)

Incoming	tacrolimus hydrate (CHEBI:61057) has part tacrolimus (anhydrous) (CHEBI:61049)

IUPAC Name

(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(prop-2-en-1-yl)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone

INN	Source
tacrolimus	KEGG DRUG

Synonyms

Sources

(−)-FK 506

ChemIDplus Indicates when synonyms have been adapted from the specified source i.e. not exact copies.

8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN

PDBeChem

FK 506

KEGG COMPOUND

FK506

KEGG COMPOUND

FK506

KEGG COMPOUND

Tacrolimus

KEGG COMPOUND

tacrolimus

Note: (2011-01-19) Note that the name tacrolimus is used to refer both to the anhydrous form and to the monohydrate.

ChemIDplus Indicates when synonyms have been adapted from the specified source i.e. not exact copies.

tacrolimus anhydrous

ChemIDplus Indicates when synonyms have been adapted from the specified source i.e. not exact copies.

Brand Name	Source
Prograf	ChEBI

Manual Xrefs	Databases
C01375	KEGG COMPOUND
D08556	KEGG DRUG
DB00864	DrugBank
EP184162	Patent
FK5	PDBeChem
LMPK04000003	LIPID MAPS
US5665727	Patent
View more database links

Registry Numbers	Types	Sources
104987-11-3	CAS Registry Number	KEGG COMPOUND
104987-11-3	CAS Registry Number	KEGG DRUG
104987-11-3	CAS Registry Number	ChemIDplus
3647477	Reaxys Registry Number	Reaxys
8821611	Reaxys Registry Number	Reaxys

Last Modified

03 December 2019

General Comment
2011-01-19	A macrolide isolated from the culture broth of a strain of Streptomyces tsukubaensis, tacrolimus is an immunosuppressant. It is used, generally as the monohydrate, to prevent rejection following organ transplant. It is also applied topically for the management of severe atopic eczema.

CHEBI:61049 - tacrolimus (anhydrous)

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