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(Q77372926)
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4-desmethylepothilone D
bioactive natural product
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Statements
instance of
type of chemical entity
0 references
subclass of
4,8-Dihydroxy-5,7,9,13-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
1 reference
based on heuristic
inferred from SMILES
mass
477.254894348
dalton
1 reference
based on heuristic
inferred from SMILES
stereoisomer of
epothilone D2
1 reference
based on heuristic
inferred from InChIKey
epothilone D1
1 reference
based on heuristic
inferred from InChI
chemical formula
C₂₆H₃₉NO₅S
0 references
canonical SMILES
O=C1OC(C(=CC=2N=C(SC2)C)C)CC=C(C)CCCC(C)C(O)C(C(=O)C(C)C(O)C1)C
0 references
isomeric SMILES
C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1
0 references
found in taxon
Sorangium cellulosum
1 reference
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/C26H39NO5S/c1-15-8-7-9-16(2)25(30)19(5)26(31)18(4)22(28)13-24(29)32-23(11-10-15)17(3)12-21-14-33-20(6)27-21/h10,12,14,16,18-19,22-23,25,28,30H,7-9,11,13H2,1-6H3/b15-10-,17-12+/t16-,18?,19+,22-,23-,25-/m0/s1
0 references
InChIKey
PPADMZQKLQKZMX-NJBAOKSHSA-N
2 references
stated in
PubChem
PubChem CID
21592234
language of work or name
English
stated in
Natural Product Atlas
PubChem CID
21592234
language of work or name
English
PubChem CID
21592234
2 references
stated in
PubChem
PubChem CID
21592234
language of work or name
English
matched by identifier from
InChIKey
InChIKey
PPADMZQKLQKZMX-NJBAOKSHSA-N
ChEBI ID
202689
mapping relation type
exact match
1 reference
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C26H39NO5S/c1-15-8-7-9-16(2)25(30)19(5)26(31)18(4)22(28)13-24(29)32-23(11-10-15)17(3)12-21-14-33-20(6)27-21/h10,12,14,16,18-19,22-23,25,28,30H,7-9,11,13H2,1-6H3/b15-10-,17-12+/t16-,18?,19+,22-,23-,25-/m0/s1
UniChem compound ID
29625874
1 reference
stated in
UniChem
Natural Product Atlas ID
NPA005518
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
PPADMZQKLQKZMX-NJBAOKSHSA-N
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