Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- (+)-Rutamarin alcohol
- DrugBank Accession Number
- DB02205
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (+)-Rutamarin alcohol (DB02205)
- Weight
- Average: 314.3756
Monoisotopic: 314.151809192 - Chemical Formula
- C19H22O4
- Synonyms
- (+)-Chalepin
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlyceraldehyde-3-phosphate dehydrogenase, testis-specific Not Available Humans UGlyceraldehyde-3-phosphate dehydrogenase, glycosomal Not Available Trypanosoma cruzi - 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 psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Coumarins and derivatives
- Sub Class
- Furanocoumarins
- Direct Parent
- Psoralens
- Alternative Parents
- 1-benzopyrans / Coumarans / Pyranones and derivatives / Alkyl aryl ethers / Benzenoids / Tertiary alcohols / Heteroaromatic compounds / Lactones / Oxacyclic compounds / Organic oxides show 1 more
- Substituents
- 1-benzopyran / Alcohol / Alkyl aryl ether / Aromatic heteropolycyclic compound / Benzenoid / Benzopyran / Coumaran / Ether / Heteroaromatic compound / Hydrocarbon derivative show 10 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- V0632559OD
- CAS number
- 14755-47-6
- InChI Key
- JCDLLLXYAICSQV-INIZCTEOSA-N
- InChI
- InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3/t16-/m0/s1
- IUPAC Name
- (2S)-2-(2-hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one
- SMILES
- CC(C)(O)[C@@H]1CC2=C(O1)C=C1OC(=O)C(=CC1=C2)C(C)(C)C=C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287846
- PubChem Substance
- 46505661
- ChemSpider
- 4450136
- BindingDB
- 50220736
- ChEMBL
- CHEMBL1231470
- ZINC
- ZINC000000898293
- PDBe Ligand
- BRZ
- PDB Entries
- 1k3t
Clinical Trials
- Clinical Trials
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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 0.022 mg/mL ALOGPS logP 3.54 ALOGPS logP 3.3 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 14.3 Chemaxon pKa (Strongest Basic) -3.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 55.76 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 88.97 m3·mol-1 Chemaxon Polarizability 35.05 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 + 0.987 Blood Brain Barrier + 0.8052 Caco-2 permeable - 0.5661 P-glycoprotein substrate Substrate 0.659 P-glycoprotein inhibitor I Inhibitor 0.7482 P-glycoprotein inhibitor II Non-inhibitor 0.9353 Renal organic cation transporter Non-inhibitor 0.8936 CYP450 2C9 substrate Non-substrate 0.7799 CYP450 2D6 substrate Non-substrate 0.8524 CYP450 3A4 substrate Substrate 0.5817 CYP450 1A2 substrate Non-inhibitor 0.6271 CYP450 2C9 inhibitor Non-inhibitor 0.8069 CYP450 2D6 inhibitor Non-inhibitor 0.894 CYP450 2C19 inhibitor Non-inhibitor 0.6504 CYP450 3A4 inhibitor Non-inhibitor 0.6074 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8342 Ames test AMES toxic 0.9107 Carcinogenicity Non-carcinogens 0.9325 Biodegradation Not ready biodegradable 0.9911 Rat acute toxicity 2.8967 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9902 hERG inhibition (predictor II) Non-inhibitor 0.9669
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 189.2297519 predictedDarkChem Lite v0.1.0 [M-H]- 174.83519 predictedDeepCCS 1.0 (2019) [M+H]+ 189.2967519 predictedDarkChem Lite v0.1.0 [M+H]+ 177.19319 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.9807519 predictedDarkChem Lite v0.1.0 [M+Na]+ 183.87204 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- May play an important role in regulating the switch between different pathways for energy production during spermiogenesis and in the spermatozoon. Required for sperm motility and male fertility (By similarity)
- Specific Function
- glyceraldehyde-3-phosphate dehydrogenase (NAD+) (phosphorylating) activity
- Gene Name
- GAPDHS
- Uniprot ID
- O14556
- Uniprot Name
- Glyceraldehyde-3-phosphate dehydrogenase, testis-specific
- Molecular Weight
- 44500.835 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]
- Kind
- Protein
- Organism
- Trypanosoma cruzi
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- glyceraldehyde-3-phosphate dehydrogenase (NAD+) (phosphorylating) activity
- Gene Name
- Not Available
- Uniprot ID
- P22513
- Uniprot Name
- Glyceraldehyde-3-phosphate dehydrogenase, glycosomal
- Molecular Weight
- 39060.3 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52