PINOCEMBRIN

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Synonyms
Status
Molecule Category Free-form
UNII 8T7C8CH791
EPA CompTox DTXSID3075412

Structure

InChI Key URFCJEUYXNAHFI-ZDUSSCGKSA-N
Smiles O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21
InChI
InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H12O4
Molecular Weight 256.26
AlogP 2.8
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 66.76
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 19.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 19 Cytochrome P450 family 19A Cytochrome P450 19A1
- 900 - - -
Enzyme Hydrolase
- - - - 1.45-27.28
Enzyme
- 900 - - 30.1-56.1
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 97.25-201.99
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 97.25-201.99
Dengue virus 2
- - - - 30.1-56.1
Electrophorus electricus
- - - - 27.28
Equus caballus
- - - - 1.45
Homo sapiens
- 900 - - -
Mesocricetus auratus
- - - - -66--8
Mus musculus
- - - - 8
Saccharomyces cerevisiae
- - - - 97.7

Related Entries

Cross References

Resources Reference
ChEBI 28157
ChEMBL CHEMBL399910
FDA SRS 8T7C8CH791
Human Metabolome Database HMDB0141337
KEGG C09827
PubChem 68071
SureChEMBL SCHEMBL10026578
ZINC ZINC000000073693
CONTENTS