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cyclosporin A

PropertiesImage
MNX_IDMNXM1371321 Image of MNXM1371321
referencechebi:4031
formulaC62H111N11O12
global charge0
mol weight1202.635
InChIKeyPMATZTZNYRCHOR-CGLBZJNRSA-N
InChIInChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
SMILESC/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
MNX internals
InChI (mnx)InChI=1/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1 Image of MNXM1371321
SMILES (mnx)[CH3:1]/[CH:25]=[CH:27]/[CH2:28][C@@H:40]([CH3:15])[C@H:52]([C@H:51]1[C:56]([OH:79])=[N:65][C@@H:43]([CH2:26][CH3:2])[C:58](=[O:81])[N:67]([CH3:18])[CH2:33][C:48](=[O:74])[N:68]([CH3:19])[C@@H:44]([CH2:29][CH:34]([CH3:3])[CH3:4])[C:55]([OH:78])=[N:66][C@@H:49]([CH:38]([CH3:11])[CH3:12])[C:61](=[O:84])[N:69]([CH3:20])[C@@H:45]([CH2:30][CH:35]([CH3:5])[CH3:6])[C:54]([OH:77])=[N:63][C@@H:41]([CH3:16])[C:53]([OH:76])=[N:64][C@H:42]([CH3:17])[C:57](=[O:80])[N:70]([CH3:21])[C@@H:46]([CH2:31][CH:36]([CH3:7])[CH3:8])[C:59](=[O:82])[N:71]([CH3:22])[C@@H:47]([CH2:32][CH:37]([CH3:9])[CH3:10])[C:60](=[O:83])[N:72]([CH3:23])[C@@H:50]([CH:39]([CH3:13])[CH3:14])[C:62](=[O:85])[N:73]1[CH3:24])[OH:75]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)9
in models (compartimentalized) 9
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:4031
chebi:4031
PMATZTZNYRCHOR-CGLBZJNRSA-N 		cyclosporin A
(R-[R*,R*-(E)])-Cyclic(L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-3-hydroxy-N,4-dimethyl-L-2-amino-6-octenoyl-L-alpha-aminobutyryl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucyl)
1,11-cyclo[L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-(E)-(2S,3R,4R)-2-amino-3-hydroxy-N,4-dimethyloct-6-enoyl-L-2-aminobutanoyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucine]
30-ethyl-33-[(4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
30-ethyl-33-[(4E)-1-hydroxy-2-methylhex-4-en-1-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
Antibiotic S 7481F1
Ciclosporin
Cyclo(L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-((3R,4R,6E)-6,7-didehydro-3-hydroxy-N,4-dimethyl-L-2-aminooctanoyl)-L-2-aminobutanoyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methylleucyl)
Cyclosporin A
Cyclosporine
Gengraf
Neoral
Sandimmune
ciclosporin
ciclosporina
ciclosporine
ciclosporinum

seed.compound:cpd03033
seedM:cpd03033
PMATZTZNYRCHOR-IMVLJIQESA-N 		Ciclosporin
Cyclosporin A
Cyclosporine

lipidmaps:LMPK14000003
lipidmapsM:LMPK14000003
PMATZTZNYRCHOR-IMVLJIQESA-N 		Cyclosporin A

kegg.compound:C05086
keggC:C05086
PMATZTZNYRCHOR-IMVLJIQESA-N 		Cyclosporin A
Ciclosporin
Cyclosporine

bigg.metabolite:csa
biggM:csa
PMATZTZNYRCHOR-IMVLJIQESA-N 		Cyclosporine

kegg.drug:D00184
keggD:D00184
PMATZTZNYRCHOR-IMVLJIQESA-N 		Cyclosporine (USP)
Ciclosporin (JP18)
Gengraf (TN)
Neoral (TN)
Restasis (TN)
Sandimmune (TN)

seed.compound:cpd32541
seedM:cpd32541
PMATZTZNYRCHOR-CGLBZJNRSA-N 		cyclosporin A

metacyc.compound:CPD-20532
metacycM:CPD-20532
PMATZTZNYRCHOR-CGLBZJNRSA-N 		cyclosporin A
1,11-cyclo[L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-(E)-(2S,3R,4R)-2-amino-3-hydroxy-N,4-dimethyloct-6-enoyl-L-2-aminobutanoyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucine]
30-ethyl-33-[(4E)-1-hydroxy-2-methylhex-4-en-1-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
Gengraf
Neoral
Sandimmune
antibiotic S 7481F1
ciclosporin
ciclosporina
ciclosporine
ciclosporinum
cyclo(L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-((3R,4R,6E)-6,7-didehydro-3-hydroxy-N,4-dimethyl-L-2-aminooctanoyl)-L-2-aminobutanoyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methylleucyl)
cyclo[Ala-D-Ala-N(Me)Leu-N(Me)Leu-N(Me)Val-N(Me)Bmt(E)-Abu-Sar-N(Me)Leu-Val-N(Me)Leu]
cyclo[L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-N-methyl-(4R)-4-[(E)-but-2-enyl]-4-methyl-L-threonyl-(2S)-2-aminobutanoyl-sarcosyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucyl]
cyclosporine

vmhM:csa
vmhmetabolite:csa
PMATZTZNYRCHOR-CGLBZJNRSA-N 		cyclosporine

chebi:63586
chebi:91802
biggM:M_csa
keggC:M_C05086
keggD:M_D00184
seedM:M_cpd03033
seedM:M_cpd32541
vmhM:M_csa 		secondary/obsolete/fantasy identifier