thapsigargin (Q3981006)

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chemical compound
  • (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetoxy-4-(butyryloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-((Z)-2-methylbut-2-enoyloxy)-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate
  • (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetoxy-4-(butyryloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate
  • Octanoic acid 6-acetoxy-4-butyryloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-(2-methyl-but-2-enoyloxy)-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydro-azuleno[4,5-b]furan-7-yl ester (TG)
  • Tg
  • thapsigargine
  • octanoic acid {3S-[3alpha,3abeta,4alpha,6beta,6abeta,7beta,8alpha(Z),9balpha]}-6-(acetoxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-[(2-methyl-1-oxo-2-butenyl)oxy]-2-oxo-4-(1-oxobutoxy)-azuleno[4,5-b]furan-7-yl ester
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Language Label Description Also known as
English
thapsigargin
chemical compound
  • (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetoxy-4-(butyryloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-((Z)-2-methylbut-2-enoyloxy)-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate
  • (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetoxy-4-(butyryloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate
  • Octanoic acid 6-acetoxy-4-butyryloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-(2-methyl-but-2-enoyloxy)-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydro-azuleno[4,5-b]furan-7-yl ester (TG)
  • Tg
  • thapsigargine
  • octanoic acid {3S-[3alpha,3abeta,4alpha,6beta,6abeta,7beta,8alpha(Z),9balpha]}-6-(acetoxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-[(2-methyl-1-oxo-2-butenyl)oxy]-2-oxo-4-(1-oxobutoxy)-azuleno[4,5-b]furan-7-yl ester

Statements

chemical structure
Thapsigargin.png
821 × 488; 12 KB
0 references
mass
650.33±0 dalton
1 reference
stated in
PubChem
PubChem CID
446378
language of work or name
English
title
thapsigargin (English)
retrieved
19 October 2016
chemical formula
C₃₄H₅₀O₁₂
1 reference
stated in
PubChem
PubChem CID
446378
language of work or name
English
title
thapsigargin (English)
retrieved
19 October 2016
canonical SMILES
CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O
1 reference
stated in
PubChem
PubChem CID
446378
language of work or name
English
title
thapsigargin (English)
retrieved
19 October 2016
isomeric SMILES
CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)O
1 reference
stated in
PubChem
PubChem CID
446378
language of work or name
English
title
thapsigargin (English)
retrieved
19 October 2016

Identifiers

Reaxys registry number
4649293
1 reference
stated in
ChEBI
ChEBI ID
9516
language of work or name
English
title
thapsigargin (English)
retrieved
19 October 2016
EC number
614-076-3
1 reference
stated in
ECHA Substance Infocard database
ECHA Substance Infocard ID
100.116.539
retrieved
27 December 2018
title
(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-7-yl octanoate (English)
quotation
CAS no.: 67526-95-8 (English)
ECHA Substance Infocard ID
100.116.539
1 reference
stated in
ECHA Substance Infocard database
ECHA Substance Infocard ID
100.116.539
retrieved
27 December 2018
title
(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-7-yl octanoate (English)
quotation
CAS no.: 67526-95-8 (English)
MeSH descriptor ID
D019284
subject named as
Thapsigargin
0 references
KNApSAcK ID
C00003375
1 reference
stated in
ChEBI
ChEBI ID
9516
language of work or name
English
title
thapsigargin (English)
retrieved
19 October 2016
KEGG ID
C09561
1 reference
stated in
ChEBI
ChEBI ID
9516
language of work or name
English
title
thapsigargin (English)
retrieved
19 October 2016
PDB ligand ID
TG1
0 references
Freebase ID
/m/05d_jw
0 references
PDB structure ID
 
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