Compound Summary
Compound Information
thiostrepton
Compound Name: | thiostrepton |
Compound CID: | 16129666 |
Synonyms: | thiostrepton Bryamycin Thiactin 1393-48-2 SR-05000001899 More... |
Iupac Name: | N-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-2-[(11E)-37-butan-2-yl-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,31-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-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),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazole-4-carboxamide |
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 |
Canonical Smiles: | CCC(C)C1C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC23CCC(=NC2C4=CSC(=N4)C(C(OC(=O)C5=NC6=C(C=CC(C6O)N1)C(=C5)C(C)O)C)NC(=O)C7=CSC(=N7)C(NC(=O)C8CSC(=N8)C(=CC)NC(=O)C(NC(=O)C9=CSC3=N9)C(C)O)C(C)(C(C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C)C |
Isomeric Smiles: | CCC(C)C1C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC23CCC(=NC2C4=CSC(=N4)C(C(OC(=O)C5=NC6=C(C=CC(C6O)N1)C(=C5)C(C)O)C)NC(=O)C7=CSC(=N7)C(NC(=O)C8CSC(=N8)/C(=C\C)/NC(=O)C(NC(=O)C9=CSC3=N9)C(C)O)C(C)(C(C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C)C |
Molecular Weight: | 1664.9 |
Molecular Formula: | C72H85N19O18S5 |
Compound Structure
2D Structure:
3D Structure:
Computed Properties
thiostrepton
Molecular Weight: | 1664.9 |
Molecular Formula: | C72H85N19O18S5 |
Hydrogen Bond Donor Count: | 17 |
Hydrogen Bond Acceptor Count: | 31 |
Rotatable Bond Count: | 12 |
Heavy Atom Count: | 114 |
Complexity: | 3940 |
Synonyms
thiostrepton
| thiostrepton | thiostrepton |
|---|---|
thiostrepton |
Bryamycin |
Thiactin |
1393-48-2 |
SR-05000001899 |
NCGC00016576-01 |
CAS-1393-48-2 |
Prestwick2_000522 |
DSSTox_CID_20625 |
DSSTox_RID_79517 |
DSSTox_GSID_40625 |
SCHEMBL25847 |
BSPBio_002468 |
SPECTRUM1505111 |
CHEMBL410968 |
HMS1569J05 |
HMS2093I06 |
Pharmakon1600-01505111 |
Tox21_110504 |
NSC759821 |
AKOS026750174 |
CCG-213336 |
NSC-759821 |
NCGC00096010-01 |
NCGC00096010-02 |
SBI-0206784.P001 |
AB01563039_01 |
SR-05000001899-1 |
SR-05000001899-3 |
SR-05000001899-4 |
Experimental Data
thiostrepton
| Species | Dosage | Unit | CG Lifespan(AVG/MED days) | TG Lifespan(AVG/MED days) | Lifespan Change(AVG/MED%) | CG Lifespan(MAX days) | TG Lifespan(MAX days) | Lifespan Change(MAX%) | Significant | Strain | Gender | PubMed | Active Label |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Drosophila melanogaster | 20 | umol/L | 49.36 | 43.37 | -12.13 | NS | FEMALES | 33008901 | Inactive | ||||
| Caenorhabditis elegans | 100 | umol/L | 17.14 | 17.78 | 3.749 | NS | N2 | 33008901 | Inactive | ||||
| Caenorhabditis elegans | 10 | umol/L | 17.95 | 16.62 | -7.422 | NS | N2 | 33008901 | Inactive | ||||
| Drosophila melanogaster | 200 | umol/L | 45.82 | 42.81 | -6.562 | NS | MALES | 33008901 | Inactive |
Experimental Data Visualization
thiostrepton
Statistics Data
thiostrepton
| Species | Lifespan Change(AVG/MED%) | Lifespan Change(MAX%) | Count Reference | Count Data point |
|---|---|---|---|---|
| Caenorhabditis elegans | 3.749 | 1 | 2 | |
| Drosophila melanogaster | -6.562 | 1 | 2 |
Statistics Data Visualization
thiostrepton
