NAV

2-(4-HYDROXY-PHENYL)BENZOFURAN-5-OL

Identification

Generic Name
2-(4-HYDROXY-PHENYL)BENZOFURAN-5-OL
DrugBank Accession Number
DB07032
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 226.2274
Monoisotopic: 226.062994186
Chemical Formula
C14H10O3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UEstrogen receptor betaNot AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
2-arylbenzofuran flavonoids
Sub Class
Not Available
Direct Parent
2-arylbenzofuran flavonoids
Alternative Parents
2-phenylbenzofurans / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Heteroaromatic compounds / Furans / Oxacyclic compounds / Organooxygen compounds / Hydrocarbon derivatives
Substituents
1-hydroxy-2-unsubstituted benzenoid / 2-arylbenzofuran flavonoid / 2-phenylbenzofuran / Aromatic heteropolycyclic compound / Benzenoid / Benzofuran / Furan / Heteroaromatic compound / Hydrocarbon derivative / Monocyclic benzene moiety
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
SNNNDCMXZYWCCI-UHFFFAOYSA-N
InChI
InChI=1S/C14H10O3/c15-11-3-1-9(2-4-11)14-8-10-7-12(16)5-6-13(10)17-14/h1-8,15-16H
IUPAC Name
2-(4-hydroxyphenyl)-1-benzofuran-5-ol
SMILES
OC1=CC=C(C=C1)C1=CC2=C(O1)C=CC(O)=C2

References

General References
Not Available
PubChem Compound
656936
PubChem Substance
99443503
ChemSpider
571182
BindingDB
50152627
ChEMBL
CHEMBL367588
ZINC
ZINC000003816519
PDBe Ligand
397
PDB Entries
1u9e

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.112 mg/mLALOGPS
logP3.19ALOGPS
logP3.09Chemaxon
logS-3.3ALOGPS
pKa (Strongest Acidic)9.13Chemaxon
pKa (Strongest Basic)-2.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area53.6 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity63.87 m3·mol-1Chemaxon
Polarizability24.14 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.7959
Caco-2 permeable+0.5417
P-glycoprotein substrateNon-substrate0.6363
P-glycoprotein inhibitor INon-inhibitor0.9401
P-glycoprotein inhibitor IINon-inhibitor0.7275
Renal organic cation transporterNon-inhibitor0.854
CYP450 2C9 substrateNon-substrate0.7541
CYP450 2D6 substrateNon-substrate0.8872
CYP450 3A4 substrateNon-substrate0.7017
CYP450 1A2 substrateInhibitor0.8372
CYP450 2C9 inhibitorInhibitor0.8031
CYP450 2D6 inhibitorNon-inhibitor0.8608
CYP450 2C19 inhibitorInhibitor0.6595
CYP450 3A4 inhibitorNon-inhibitor0.7301
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8336
Ames testAMES toxic0.5867
CarcinogenicityNon-carcinogens0.8867
BiodegradationNot ready biodegradable0.9442
Rat acute toxicity1.9603 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9266
hERG inhibition (predictor II)Non-inhibitor0.8382
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-004j-0960000000-cc00911260bf14b420c3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-cd45e84c311be0b56b19
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-2efb9cdd9cdba91b873a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-06ed7cad78f44ae440e1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0190000000-2c12d8796c6ba072cbb0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-e172ff13966e2c70b099
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-006t-0900000000-ec24430f917b6183ec36
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-161.1581483
predicted
DarkChem Lite v0.1.0
[M-H]-152.92711
predicted
DeepCCS 1.0 (2019)
[M+H]+162.1207483
predicted
DarkChem Lite v0.1.0
[M+H]+155.28587
predicted
DeepCCS 1.0 (2019)
[M+Na]+161.9488483
predicted
DarkChem Lite v0.1.0
[M+Na]+161.37827
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Estrogen receptor beta
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Nuclear hormone receptor. Binds estrogens with an affinity similar to that of ESR1, and activates expression of reporter genes containing estrogen response elements (ERE) in an estrogen-dependent m...
Gene Name
ESR2
Uniprot ID
Q92731
Uniprot Name
Estrogen receptor beta
Molecular Weight
59215.765 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:18 / Updated at June 12, 2020 16:52