4-HYDROXY-7-METHOXY-3-(1-PHENYL-PROPYL)-CHROMEN-2-ONE
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Identification
- Generic Name
- 4-HYDROXY-7-METHOXY-3-(1-PHENYL-PROPYL)-CHROMEN-2-ONE
- DrugBank Accession Number
- DB08663
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 310.3438
Monoisotopic: 310.120509064 - Chemical Formula
- C19H18O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein Not Available HIV-2 - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 4-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to C4-position the coumarin skeleton.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Coumarins and derivatives
- Sub Class
- Hydroxycoumarins
- Direct Parent
- 4-hydroxycoumarins
- Alternative Parents
- 1-benzopyrans / Phenylpropanes / Anisoles / Pyranones and derivatives / Alkyl aryl ethers / Vinylogous acids / Heteroaromatic compounds / Lactones / Oxacyclic compounds / Organic oxides show 1 more
- Substituents
- 1-benzopyran / 4-hydroxycoumarin / Alkyl aryl ether / Anisole / Aromatic heteropolycyclic compound / Benzenoid / Benzopyran / Ether / Heteroaromatic compound / Hydrocarbon derivative show 11 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CCPGCKQLIHGSCJ-AWEZNQCLSA-N
- InChI
- InChI=1S/C19H18O4/c1-3-14(12-7-5-4-6-8-12)17-18(20)15-10-9-13(22-2)11-16(15)23-19(17)21/h4-11,14,20H,3H2,1-2H3/t14-/m0/s1
- IUPAC Name
- 4-hydroxy-7-methoxy-3-[(1S)-1-phenylpropyl]-2H-chromen-2-one
- SMILES
- [H][C@](CC)(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=C(OC)C=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 54736485
- PubChem Substance
- 99445134
- ChemSpider
- 25058337
- ZINC
- ZINC000100036950
- PDBe Ligand
- U03
- PDB Entries
- 3upj
Clinical Trials
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
Property Value Source Water Solubility 0.0296 mg/mL ALOGPS logP 3.79 ALOGPS logP 3.58 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 5.62 Chemaxon pKa (Strongest Basic) -4.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 55.76 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 88.11 m3·mol-1 Chemaxon Polarizability 33.2 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9146 Blood Brain Barrier + 0.8395 Caco-2 permeable + 0.8926 P-glycoprotein substrate Substrate 0.6118 P-glycoprotein inhibitor I Non-inhibitor 0.6999 P-glycoprotein inhibitor II Non-inhibitor 0.5762 Renal organic cation transporter Non-inhibitor 0.8701 CYP450 2C9 substrate Non-substrate 0.7488 CYP450 2D6 substrate Non-substrate 0.8713 CYP450 3A4 substrate Non-substrate 0.5735 CYP450 1A2 substrate Inhibitor 0.6756 CYP450 2C9 inhibitor Inhibitor 0.7842 CYP450 2D6 inhibitor Non-inhibitor 0.8315 CYP450 2C19 inhibitor Inhibitor 0.5902 CYP450 3A4 inhibitor Non-inhibitor 0.7699 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6726 Ames test Non AMES toxic 0.6623 Carcinogenicity Non-carcinogens 0.9206 Biodegradation Not ready biodegradable 0.7882 Rat acute toxicity 3.6423 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9373 hERG inhibition (predictor II) Non-inhibitor 0.9314
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-1309000000-aed5f5bbc8269727e2ee Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0921000000-25a7ebce4c31438b1c64 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03dl-7809000000-4feeb8b818e8710857c1 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-06tf-1894000000-10acd6393f5fe6bf17b8 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00kf-9851000000-46b92fed121085a8fff8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0f9f-9720000000-7f6d63ebd36c2a5babb5 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 171.0255 predictedDeepCCS 1.0 (2019) [M+H]+ 173.38351 predictedDeepCCS 1.0 (2019) [M+Na]+ 180.10277 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGag-Pol polyprotein
- Kind
- Protein
- Organism
- HIV-2
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
- Gene Name
- gag-pol
- Uniprot ID
- P04584
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 164644.035 Da
References
- 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 21:33 / Updated at June 12, 2020 16:52