BERGAPTEN

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: D05BA03
UNII: 4FVK84C92X

Structure
InChI Key BGEBZHIAGXMEMV-UHFFFAOYSA-N
Smile COc1c2ccoc2cc2oc(=O)ccc12
InChI
InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H8O4
Molecular Weight 216.19
AlogP 2.55
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 52.58
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 16.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1A Cytochrome P450 1A1
- 80 - 60 68-91
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1A Cytochrome P450 1A2
- 90 - 60 73
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1B Cytochrome P450 1B1
- 15300 - - 20
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2A Cytochrome P450 2A6
- - - 12000 -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C19
- - - - 5
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- - - - 4
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- - - - 9
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- - - - 3
Enzyme Hydrolase
- - - - None
Enzyme Oxidoreductase
- 13800 - - -
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 2.53 - - 98.36
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A1A subfamily
- - - -
Enzyme Transferase
- - - - 9.666-24.35
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - 1-41.53
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 101000 101000 - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 93.84

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Dermatitis, Atopic 3 D003876 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 18293
ChEMBL CHEMBL24171
DrugBank DB12216
DrugCentral 3021
EPA CompTox DTXSID1025560
FDA SRS 4FVK84C92X
Human Metabolome Database HMDB30637
KEGG C01557
PubChem 2355
SureChEMBL SCHEMBL50066
ZINC ZINC000000057731
CONTENTS