(+)-SECOISOLARICIRESINOL

Search structure
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 1UK6IPG91I

Structure
InChI Key PUETUDUXMCLALY-HOTGVXAUSA-N
Smile COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O
InChI
InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H26O6
Molecular Weight 362.42
AlogP 2.12
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 99.38
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 47300 - - -
Enzyme Oxidoreductase
- 213000 - - -
Enzyme Protease Metallo protease Metallo protease MAM clan Metallo protease M10A subfamily
- 50120 - - -
Enzyme Transferase
- - - - 9.716
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -2.78-21.1
Secreted protein
- 230000 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Breast Neoplasms 2 D001943 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 65004
ChEMBL CHEMBL368347
DrugBank DB12179
EPA CompTox DTXSID50183615
FDA SRS 1UK6IPG91I
Human Metabolome Database HMDB13692
KEGG C18167
PDB GO6
PubChem 65373
SureChEMBL SCHEMBL12427083
ZINC ZINC000002020114
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