BRYOSTATIN

Search structure
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 37O2X55Y9E

Structure
InChI Key MJQUEDHRCUIRLF-TVIXENOKSA-N
Smile 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

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 88353
ChEMBL CHEMBL449158
DrugBank DB11752
EPA CompTox DTXSID8046876
FDA SRS 37O2X55Y9E
PubChem 5280757
SureChEMBL SCHEMBL182960
ZINC ZINC000169357315
CONTENTS