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Epothilone C

AlkaPlorer ID: AK030859

Synonym: None

IUPAC Name: (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

Structure

SMILES: C/C(=C\C1=CSC(C)=N1)[C@@H]1C/C=C\CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1

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InChI: InChI=1S/C26H39NO5S/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-33-19(4)27-20)32-23(29)14-22(28)26(5,6)25(31)18(3)24(16)30/h8,10,13,15-16,18,21-22,24,28,30H,7,9,11-12,14H2,1-6H3/b10-8-,17-13+/t16-,18+,21-,22-,24-/m0/s1

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InChIKey: BEFZAMRWPCMWFJ-QJKGZULSSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Myxococcus xanthus Myxococcus Myxococcaceae Myxococcales Myxococcia Myxococcota None Bacteria

Properties Information

Molecule Weight: 477.66700000000026

TPSA？: 96.72

MolLogP？: 4.876220000000004

Number of H-Donors: 2

Number of H-Acceptors: 7

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens MCF7 IC50 97.0 nM 10.1021/np030218+
Homo sapiens NCI-H460 IC50 280.0 nM 10.1021/np030218+
Homo sapiens SF-268 IC50 340.0 nM 10.1021/np030218+
Mus musculus L929 IC50 0.06 ug.mL-1 10.1021/np000629f
None NON-PROTEIN TARGET IC50 0.1 ug.mL-1 10.1016/s0960-894x(98)00546-0
None NON-PROTEIN TARGET IC50 310.0 nM 10.1021/np030218+

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT001406 C/C(=C\c1csc(C)n1)[C@@H]1C/C=C\CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1>>C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 47804