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(Q77421988)
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Epothilone K
bioactive natural product
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Statements
instance of
type of chemical entity
0 references
subclass of
4-Hydroxy-5,7-dimethyl-14-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclotetradec-11-ene-2,6-dione
1 reference
based on heuristic
inferred from SMILES
mass
405.197379472
dalton
1 reference
based on heuristic
inferred from SMILES
stereoisomer of
(4S,5R,7S,11Z,14S)-4-hydroxy-5,7-dimethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclotetradec-11-ene-2,6-dione
2 references
based on heuristic
inferred from InChIKey
based on heuristic
inferred from InChI
chemical formula
C₂₂H₃₁NO₄S
0 references
canonical SMILES
O=C1OC(C(=CC=2N=C(SC2)C)C)CC=CCCCC(C(=O)C(C)C(O)C1)C
0 references
isomeric SMILES
C/C(=C\c1csc(C)n1)[C@@H]1C/C=C\CCCC(C)C(=O)C(C)[C@@H](O)CC(=O)O1
0 references
found in taxon
Sorangium cellulosum
2 references
stated in
New natural epothilones from Sorangium cellulosum, strains So ce90/B2 and So ce90/D13: isolation, structure elucidation, and SAR studies
stated in
New natural epothilones from Sorangium cellulosum, strains So ce90/B2 and So ce90/D13: isolation, structure elucidation, and SAR studies
Identifiers
InChI
InChI=1S/C22H31NO4S/c1-14-9-7-5-6-8-10-20(15(2)11-18-13-28-17(4)23-18)27-21(25)12-19(24)16(3)22(14)26/h6,8,11,13-14,16,19-20,24H,5,7,9-10,12H2,1-4H3/b8-6-,15-11+/t14?,16?,19-,20-/m0/s1
0 references
InChIKey
YQYQTGREIHNPDS-COUJODFESA-N
2 references
stated in
PubChem
PubChem CID
23242270
language of work or name
English
stated in
Natural Product Atlas
PubChem CID
23242270
language of work or name
English
PubChem CID
23242270
2 references
stated in
PubChem
PubChem CID
23242270
language of work or name
English
matched by identifier from
InChIKey
InChIKey
YQYQTGREIHNPDS-COUJODFESA-N
ChEBI ID
205083
mapping relation type
exact match
1 reference
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C22H31NO4S/c1-14-9-7-5-6-8-10-20(15(2)11-18-13-28-17(4)23-18)27-21(25)12-19(24)16(3)22(14)26/h6,8,11,13-14,16,19-20,24H,5,7,9-10,12H2,1-4H3/b8-6-,15-11+/t14?,16?,19-,20-/m0/s1
UniChem compound ID
29842388
1 reference
stated in
UniChem
Natural Product Atlas ID
NPA008296
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
YQYQTGREIHNPDS-COUJODFESA-N
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