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cyclosporin A

PubChem CID: 5284373

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Compound Synonyms cyclosporin A, cyclosporine, Ciclosporin, Cyclosporin, 59865-13-3, Sandimmune, Cyclosporine A, Neoral, Sandimmun, Ciclosporine, Ramihyphin A, Equoral, Gengraf, Neoplanta, Sang-35, Ciclosporina, Ciclosporinum, Sandimmun Neoral, Zinograf ME, Consupren, Mitogard, Optimmune, Ciclosporin A, Restasis, NeuroSTAT, Atopica, Antibiotic S 7481F1, MFCD00274558, Ciclosporin [INN], VEVYE, SangCyA, CSA, Cyclosporine microemulsion, 83HN0GTJ6D, SDZ-OXL-400, MLS001333756, CHEBI:4031, ANTIBIOTIC S-7481F1, (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone, DTXSID0020365, S-Neoral, Cipol N, Sigmasporin Microoral, NSC-290193, OL-27-400, SDZ-OXL 400, DTXCID00365, OL 27-400, Abrammune, Imusporin, Seciera, Vekacia, Papilock Mini, Arpimune ME, Sandimmune Neoral, Ciclosporina Germed, Cyclosporine, Ciclosporin, (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), CYA, Cyclo(((E)-(2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-6-octenoyl)-L-2-aminobutyryl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucyl-L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl), SMR000058578, Cicloral (antibiotic), Cyclosporine [USAN], Debio088, Sang 35, Cyclosporine [USAN:USP], UNII-83HN0GTJ6D, Ciclosporine [INN-French], Ciclosporinum [INN-Latin], Ciclosporina [INN-Spanish], Sigmasporin, Cyclokat, Ikervis, Papilock, Pulminiq, Zyclorin, CicloMulsion, Ciclosporin, , CCRIS 1590, Ciclosporin DT, Consupren S, NSC290193, Modusik-A, HSDB 6881, 1cyn, 2wfj, 4jjm, Cipol-N, NCGC00016890-01, (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,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-2,5,8,11,14,17,20,23,2, (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,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, (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methyl-hex-4-enyl]-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-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone, (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), Cyclo[[(E)-(2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-6-octenoyl]-L-2-aminobutyryl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucyl-L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl], DRG-0275, Prestwick_731, CAS-59865-13-3, CEQUA, VERKAZIA, NSC 290193, CsA & IFN.alpha., 1c5f, 2z6w, S 7481F1, Cyclosporine manufacturer, Prestwick2_000435, Prestwick3_000435, CICLOSPORIN [JAN], Cyclosporin A (Standard), CHEMBL160, Sang-2000, CYCLOSPORINE [HSDB], CYCLOSPORINE [IARC], CYCLOSPORIN A [MI], SCHEMBL3491, SCHEMBL4442, CICLOSPORIN [MART.], CYCLOSPORINE [VANDF], Nova-22007, BSPBio_000450, CICLOSPORIN [WHO-DD], CICLOSPORIN [WHO-IP], Cyclosporin A & IFN.alpha., MLS000028376, MLS002153454, MLS002207033, CYCLOSPORINE [USP-RS], BPBio1_000496, GTPL1024, Cyclosporine, Ciclosporin, Atopica, CHEBI:92233, HY-B0579R, ATH-002, CYCLOSPORINE [GREEN BOOK], OLO-400, CB-01-09 MMX, CICLOSPORIN [EP MONOGRAPH], CYCLOSPORINE [ORANGE BOOK], Cyclosporine, Ciclosporin, Atopica, GLXC-04692, HMS1569G12, HMS2089A09, HMS2096G12, HMS2230M14, HMS3713G12, Cyclosporin A - Bio-X trade mark, CYCLOSPORINE [USP IMPURITY], 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-(1-hydroxy-2-methyl-hex-4-enyl)-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31undecaaza-cyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone, 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, 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), EX-A4110, HY-B0579, CYCLOSPORINE [USP MONOGRAPH], Tox21_110667, Tox21_301849, BDBM50022815, CICLOSPORINUM [WHO-IP LATIN], DE-076, ST-603, Cyclosporin A, >=98.5% (TLC), AKOS015969287, AKOS015994720, Tox21_110667_1, CCG-208184, DB00091, FC20749, KS-1257, SDCCGSBI-0050230.P004, NCGC00093704-12, NCGC00164258-01, NCGC00164258-02, NCGC00164258-03, NCGC00255232-01, BC164336, BP-28432, 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), OL-27400, SBI-0050230.P003, C2408, M01532, Cyclosporin A, VETRANAL(TM), analytical standard, Q367700, SR-01000780563, SR-01000780563-3, BRD-K03222093-001-01-8, BRD-K13533483-001-03-0, Ciclosporin, European Pharmacopoeia (EP) Reference Standard, Cyclosporin A, from Tolypocladium inflatum, >=95% (HPLC), solid, Cyclosporine, United States Pharmacopeia (USP) Reference Standard, Ciclosporin for system suitability, European Pharmacopoeia (EP) Reference Standard, Cyclosporin A, from Tolypocladium inflatum, BioReagent, for molecular biology, >=95%, Cyclosporine, Pharmaceutical Secondary Standard, Certified Reference Material, (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,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-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone, (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), 104250-72-8, 30-Ethyl-33-((E)-1-hydroxy-2-methyl-hex-4-enyl)-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,28-octamethyl-1,4,7,10,13,16,19,22,25,28,31undecaaza-cyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone
Topological Polar Surface Area 279.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 85.0
Isotope Atom Count 0.0
Molecular Complexity 2330.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
Prediction Hob 0.0
Target Id NPT5887, NPT668, NPT284, NPT4371, NPT4166, NPT4171, NPT109, NPT1422, NPT1594, NPT612, NPT213, NPT212, NPT713, NPT748, NPT73, NPT754, NPT622, NPT72, NPT1249
Xlogp 7.5
Molecular Formula C62H111N11O12
Prediction Swissadme 0.0
Inchi Key PMATZTZNYRCHOR-CGLBZJNRSA-N
Fcsp3 0.7903225806451613
Logs -4.776
Rotatable Bond Count 15.0
Logd 4.174
Compound Name cyclosporin A
Prediction Hob Swissadme 0.0
Exact Mass 1201.84
Formal Charge 0.0
Monoisotopic Mass 1201.84
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 1202.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 1.0
Esol -8.964936999999994
Inchi InChI=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
Smiles CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
Nring 1.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Eucalyptus Globulus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients
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