Navigation

name Structure Reference Source Properties Activities Metabolism

(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-30-propyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,1

AlkaPlorer ID: AK070044

Synonym: None

IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-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)-30-propyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

Structure

SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(O)=N[C@@H](CCC)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

copy

InChI: InChI=1S/C63H113N11O12/c1-25-27-29-41(15)53(76)52-57(80)66-44(28-26-2)59(82)68(18)34-49(75)69(19)45(30-35(3)4)56(79)67-50(39(11)12)62(85)70(20)46(31-36(5)6)55(78)64-42(16)54(77)65-43(17)58(81)71(21)47(32-37(7)8)60(83)72(22)48(33-38(9)10)61(84)73(23)51(40(13)14)63(86)74(52)24/h25,27,35-48,50-53,76H,26,28-34H2,1-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b27-25+/t41-,42+,43-,44+,45+,46+,47+,48+,50+,51+,52+,53-/m1/s1

copy

InChIKey: ZMKGDQSIRSGUDJ-VSROPUKISA-N

copy

Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 1216.661999999999

TPSA？: 292.76

MolLogP？: 7.020300000000022

Number of H-Donors: 5

Number of H-Acceptors: 12

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Cyclophilin A IC50 130.0 nM 10.1021/jm00017a020
Homo sapiens Cyclophilin A IC50 310.0 nM 10.1021/jm00017a020
Mus musculus Interleukin-2 IC50 13.0 nM 10.1021/jm00017a020
Mus musculus Mus musculus IC50 46.0 nM 10.1021/jm00017a020
Mus musculus Mus musculus Ratio 1.6 None 10.1016/S0960-894X(01)80716-2
None T-cell Ratio 2.6 None 10.1016/S0960-894X(01)80716-2
None Unchecked Ratio 4.0 None 10.1016/S0960-894X(01)80716-2
None Unchecked Relative IC50 2.3 None 10.1021/jm00017a020
None Unchecked Relative IC50 2.6 None 10.1021/jm00017a020
None Unchecked Relative IC50 4.8 None 10.1021/jm00017a020
None Unchecked Relative IC50 5.0 None 10.1021/jm00017a020

Metabolism Information