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CHEBI:139177 - bryostatin 2

ChEBI IDCHEBI:139177
ChEBI Namebryostatin 2
Stars
DefinitionA member of the class of bryostatins that is bryostatin 1 in which the acetoxy group has been replaced by a hydroxy group.
Last Modified30 November 2017
SubmitterGareth Owen
DownloadsMolfile
FormulaC45H66O16
Net Charge0
Average Mass863.007
Monoisotopic Mass862.43509
SMILES[H][C@@]12C/C(=C\C(=O)OC)[C@H](OC(=O)/C=C/C=C/CCC)[C@@](O)(O1)C(C)(C)/C=C/[C@H]1C/C(=C\C(=O)OC)C[C@@H](C[C@]3(O)O[C@H](C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C2)C[C@H](O)C3(C)C)O1
InChIInChI=1S/C45H66O16/c1-9-10-11-12-13-14-37(49)59-41-29(21-39(51)56-8)20-32-24-35(27(2)46)58-40(52)23-30(47)22-33-25-36(48)43(5,6)44(53,60-33)26-34-18-28(19-38(50)55-7)17-31(57-34)15-16-42(3,4)45(41,54)61-32/h11-16,19,21,27,30-36,41,46-48,53-54H,9-10,17-18,20,22-26H2,1-8H3/b12-11+,14-13+,16-15+,28-19+,29-21+/t27-,30-,31+,32+,33-,34+,35-,36+,41+,44+,45-/m1/s1
InChIKeyLIPGUSBNMQRYNL-IZBIBDMISA-N
Species of MetaboliteComponentSourceComments
Bugula neritina (ncbitaxon:10212) - Article (J. Nat. Prod., 1983, v46, 528-531)
Roles Classification
Biological Roles:
protein kinase C agonist  An agonist that selectively binds to and activates a protein kinase C receptor
marine metabolite  Any metabolite produced during a metabolic reaction in marine macro- and microorganisms.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
bryostatin 2 (CHEBI:139177) has role antineoplastic agent (CHEBI:35610)
bryostatin 2 (CHEBI:139177) has role marine metabolite (CHEBI:76507)
bryostatin 2 (CHEBI:139177) has role protein kinase C agonist (CHEBI:64018)
bryostatin 2 (CHEBI:139177) is a bryostatins (CHEBI:3200)
bryostatin 2 (CHEBI:139177) is a cyclic hemiketal (CHEBI:59780)
bryostatin 2 (CHEBI:139177) is a enoate ester (CHEBI:51702)
bryostatin 2 (CHEBI:139177) is a methyl ester (CHEBI:25248)
bryostatin 2 (CHEBI:139177) is a organic heterotetracyclic compound (CHEBI:38163)
bryostatin 2 (CHEBI:139177) is a secondary alcohol (CHEBI:35681)
IUPAC Name 
(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-1,11,21,25-tetrahydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl (2E,4E)-octa-2,4-dienoate
Synonyms  Source
7-O-deacetylbryostatin 1ChemIDplus
(+)-bryostatin 2ChEBI
Manual XrefsDatabases
EP0496160Patent
Registry NumbersSources
Reaxys:8306043Reaxys
CAS:87745-28-6ChemIDplus
Citations