loading...| Preferred Name |
tacrolimus (anhydrous) |
|
| Synonyms |
(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 tacrolimus anhydrous 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN (-)-FK 506 FK 506 FK506 Prograf Tacrolimus tacrolimus |
|
| Definitions |
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. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_61049 |
|
| charge |
0 |
|
| database_cross_reference |
Patent:US5665727 LIPID_MAPS_instance:LMPK04000003 CAS:104987-11-3 Reaxys:3647477 DrugBank:DB00864 Reaxys:8821611 KEGG:C01375 PDBeChem:FK5 KEGG:D08556 Patent:EP184162 |
|
| 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. |
|
| formula |
C44H69NO12 |
|
| has_alternative_id |
CHEBI:42555 CHEBI:4958 |
|
| has_exact_synonym |
(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 |
|
| has_obo_namespace |
chebi_ontology |
|
| has_related_synonym |
tacrolimus anhydrous 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN (-)-FK 506 FK 506 FK506 Prograf Tacrolimus tacrolimus |
|
| id |
CHEBI:61049 |
|
| in_subset | ||
| 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 |
|
| label |
tacrolimus (anhydrous) |
|
| mass |
804.01820 |
|
| monoisotopicmass |
803.48198 |
|
| notation |
CHEBI:61049 |
|
| prefLabel |
tacrolimus (anhydrous) |
|
| RO_0000087 | ||
| 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 |
|
| subClassOf |