BRYOSTATIN

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Synonyms
Status
Molecule Category Free-form
UNII 37O2X55Y9E
EPA CompTox DTXSID8046876

Structure

InChI Key MJQUEDHRCUIRLF-TVIXENOKSA-N
Smiles CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3
InChI
InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H68O17
Molecular Weight 905.04
AlogP 4.28
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 240.11
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 64.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC alpha subfamily
- - - 0.48 -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC delta subfamily
- - - 0.44-1.1 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 0.44-1.1 -

Cross References

Resources Reference
ChEBI 88353
ChEMBL CHEMBL449158
FDA SRS 37O2X55Y9E
SureChEMBL SCHEMBL182960
ZINC ZINC000169357315
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