Thiostrepton
AlkaPlorer ID: AK326573
Synonym: None
IUPAC Name: 2-[(11E)-37-butan-2-yl-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-6,9,16,23,38,41,44,47,59-nonahydroxy-8,31-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-28-oxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,6,9,12(63),16,19(62),21,23,29(61),30,32(60),33,38,41,44,47,51,54,57-icosaen-51-yl]-N-[3-hydroxy-3-(3-hydroxy-3-iminoprop-1-en-2-yl)iminoprop-1-en-2-yl]-1,3-thiazole-4-carboximidic acid
Structure
SMILES: C=C(N=C(O)C(=C)N=C(O)C1=CSC(C2=NC3C4=CSC(=N4)C4N=C(O)C5=CSC(=N5)C(C(C)(O)C(C)O)N=C(O)C5CSC(=N5)/C(=C\C)N=C(O)C(C(C)O)N=C(O)C5=CSC(=N5)C3(CC2)N=C(O)C(C)N=C(O)C(=C)N=C(O)C(C)N=C(O)C(C(C)CC)NC2C=CC3=C(C(C)O)C=C(N=C3C2O)C(=O)OC4C)=N1)C(=N)O
InChI: InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,39,45,47-49,51-53,79,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)/b38-15+
InChIKey: NSFFHOGKXHRQEW-DVRIZHICSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces laurentii | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 1664.9219999999998
TPSA？: 598.6300000000002
MolLogP？: 9.430370000000002
Number of H-Donors: 18
Number of H-Acceptors: 31
RingCount: 10
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 5080.7 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 7176.7 | nM | None |
| None | Unchecked | Potency | 11220.2 | nM | None |
| None | Unchecked | Potency | 14125.4 | nM | None |