NAV

7-HYDROXY-4-METHYL-3-(2-HYDROXY-ETHYL)COUMARIN

Identification

Generic Name
7-HYDROXY-4-METHYL-3-(2-HYDROXY-ETHYL)COUMARIN
DrugBank Accession Number
DB07908
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 220.2213
Monoisotopic: 220.073558872
Chemical Formula
C12H12O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UProfilin-1Not 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 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Coumarins and derivatives
Sub Class
Hydroxycoumarins
Direct Parent
7-hydroxycoumarins
Alternative Parents
1-benzopyrans / Pyranones and derivatives / 1-hydroxy-2-unsubstituted benzenoids / Heteroaromatic compounds / Lactones / Oxacyclic compounds / Primary alcohols / Organic oxides / Hydrocarbon derivatives
Substituents
1-benzopyran / 1-hydroxy-2-unsubstituted benzenoid / 7-hydroxycoumarin / Alcohol / Aromatic heteropolycyclic compound / Benzenoid / Benzopyran / Heteroaromatic compound / Hydrocarbon derivative / Lactone
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
VCGFYFKJZGIZMX-UHFFFAOYSA-N
InChI
InChI=1S/C12H12O4/c1-7-9-3-2-8(14)6-11(9)16-12(15)10(7)4-5-13/h2-3,6,13-14H,4-5H2,1H3
IUPAC Name
7-hydroxy-3-(2-hydroxyethyl)-4-methyl-2H-chromen-2-one
SMILES
CC1=C(CCO)C(=O)OC2=CC(O)=CC=C12

References

General References
Not Available
PubChem Compound
5288573
PubChem Substance
99444379
ChemSpider
4450710
ChEMBL
CHEMBL251935
ZINC
ZINC000000332199
PDBe Ligand
HOM
PDB Entries
1cjf

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 Solubility0.652 mg/mLALOGPS
logP1.35ALOGPS
logP1.18Chemaxon
logS-2.5ALOGPS
pKa (Strongest Acidic)7.77Chemaxon
pKa (Strongest Basic)-2.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area66.76 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity58.7 m3·mol-1Chemaxon
Polarizability22.47 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9383
Blood Brain Barrier+0.591
Caco-2 permeable+0.6955
P-glycoprotein substrateSubstrate0.6852
P-glycoprotein inhibitor INon-inhibitor0.8809
P-glycoprotein inhibitor IINon-inhibitor0.8155
Renal organic cation transporterNon-inhibitor0.7963
CYP450 2C9 substrateNon-substrate0.7199
CYP450 2D6 substrateNon-substrate0.8156
CYP450 3A4 substrateNon-substrate0.5289
CYP450 1A2 substrateNon-inhibitor0.5098
CYP450 2C9 inhibitorNon-inhibitor0.8794
CYP450 2D6 inhibitorNon-inhibitor0.9066
CYP450 2C19 inhibitorNon-inhibitor0.8396
CYP450 3A4 inhibitorNon-inhibitor0.7434
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8265
Ames testNon AMES toxic0.6688
CarcinogenicityNon-carcinogens0.9483
BiodegradationReady biodegradable0.5546
Rat acute toxicity2.3846 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8745
hERG inhibition (predictor II)Non-inhibitor0.6934
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-MSsplash10-0f76-0920000000-9b52e243148a68a6b132
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0290000000-e656f76d214bcda9377e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dr-0900000000-34bf437cb904a4f3a356
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fmr-0950000000-c77660941f4a780e6087
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-faedb0e23fb5f00e3e32
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dr-0910000000-4afa7c5a577bbfa48e66
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0cdl-1900000000-30bba0e76a41a3cc61de
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]-154.5818428
predicted
DarkChem Lite v0.1.0
[M-H]-144.0447
predicted
DeepCCS 1.0 (2019)
[M+H]+155.1743428
predicted
DarkChem Lite v0.1.0
[M+H]+146.4027
predicted
DeepCCS 1.0 (2019)
[M+Na]+153.9707428
predicted
DarkChem Lite v0.1.0
[M+Na]+154.19466
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Profilin-1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Proline-rich region binding
Specific Function
Binds to actin and affects the structure of the cytoskeleton. At high concentrations, profilin prevents the polymerization of actin, whereas it enhances it at low concentrations. By binding to PIP2...
Gene Name
PFN1
Uniprot ID
P07737
Uniprot Name
Profilin-1
Molecular Weight
15054.145 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 21:26 / Updated at June 12, 2020 16:52