Identification
NameHymecromone
Accession NumberDB07118
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs LM-94
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
Categories
UNII3T5NG4Q468
CAS number90-33-5
WeightAverage: 176.1687
Monoisotopic: 176.047344122
Chemical FormulaC10H8O3
InChI KeyHSHNITRMYYLLCV-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
IUPAC Name
7-hydroxy-4-methyl-2H-chromen-2-one
SMILES
CC1=CC(=O)OC2=C1C=CC(O)=C2
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Arylsulfate sulfotransferase AssTProteinunknownNot AvailableEscherichia coli O1:K1 / APECA0A0H2Z368 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesA05AX02 — Hymecromone
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2Not Yet RecruitingTreatmentPrimary Sclerosing Cholangitis (PSC)1
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.99 mg/mLALOGPS
logP2.19ALOGPS
logP1.78ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)7.8ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity47.81 m3·mol-1ChemAxon
Polarizability17.42 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9944
Blood Brain Barrier+0.8446
Caco-2 permeable+0.9151
P-glycoprotein substrateNon-substrate0.5419
P-glycoprotein inhibitor INon-inhibitor0.9142
P-glycoprotein inhibitor IINon-inhibitor0.9356
Renal organic cation transporterNon-inhibitor0.879
CYP450 2C9 substrateNon-substrate0.7144
CYP450 2D6 substrateNon-substrate0.9227
CYP450 3A4 substrateNon-substrate0.7142
CYP450 1A2 substrateInhibitor0.9108
CYP450 2C9 inhibitorNon-inhibitor0.907
CYP450 2D6 inhibitorNon-inhibitor0.9725
CYP450 2C19 inhibitorNon-inhibitor0.9025
CYP450 3A4 inhibitorNon-inhibitor0.8379
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8952
Ames testNon AMES toxic0.9132
CarcinogenicityNon-carcinogens0.9167
BiodegradationNot ready biodegradable0.6791
Rat acute toxicity1.8812 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9281
hERG inhibition (predictor II)Non-inhibitor0.9656
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
GC-MSGC-MS Spectrum - EI-Bsplash10-002b-3900000000-9efd3962e332f4fe7d26View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-002b-6900000000-936015a6cd7badae842dView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-0f8a-2980000000-3aeee58378773e7d1219View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-0ugj-2960000000-f6994262beea96fffc26View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-0f89-2960000000-1ab50bc14647991bd5d2View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-0faj-2970000000-4b2dc64a826d132a7ac2View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-0fna-9870000000-9adb76fb1e3b45a0c884View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-0fna-9870000000-4e4875af7ba45d8e6b44View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-0ugj-2970000000-884a310f76d9d267a70bView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-0ugj-2970000000-884a310f76d9d267a70bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-004i-0900000000-15179f6a234b8a7d3cf6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-004i-0900000000-4a4f4d19d44ec53053cfView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0159-5900000000-67144e5ea0eccd502633View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-004i-0900000000-afc39113149e898d6ec7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-004i-0900000000-be2b46a238d108a6f9d3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-004i-0900000000-6e6f0d61b2f7d894a33fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-001i-0900000000-bb66d78d1350716d5378View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-00e9-0900000000-80bbdd2e5005d9ff91ddView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-00e9-0900000000-99219a886e7805901941View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-00lr-0900000000-3fbf9ca915c0d92b76b8View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-00lr-0900000000-3fbf9ca915c0d92b76b8View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-004i-2900000000-4991f1c9aad4efc830aaView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-004i-2900000000-dde217681388bfa4bc93View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-004i-0900000000-86b0f5bf4b6d213d6c7dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0fi3-3900000000-a9a881320118c48b5164View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-004i-0900000000-7fc315d9b189e4a3714aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0a4i-0900000000-a66b5cb6044ae3529384View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0udi-0900000000-f8e64273f952d29ae1f8View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0udi-0900000000-355854fcd4a2477f2892View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
KingdomChemical entities
Super ClassOrganic compounds
ClassPhenylpropanoids and polyketides
Sub ClassCoumarins and derivatives
Direct Parent7-hydroxycoumarins
Alternative Parents1-benzopyrans / Pyranones and derivatives / 1-hydroxy-2-unsubstituted benzenoids / Heteroaromatic compounds / Lactones / Oxacyclic compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents7-hydroxycoumarin / Benzopyran / 1-benzopyran / 1-hydroxy-2-unsubstituted benzenoid / Pyranone / Benzenoid / Pyran / Heteroaromatic compound / Lactone / Oxacycle
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptorshydroxycoumarin (CHEBI:17224 ) / a small molecule (CPD-182 )

Targets

Kind
Protein
Organism
Escherichia coli O1:K1 / APEC
Pharmacological action
unknown
General Function:
Catalyzes the transfer of sulfuryl groups between phenolic compounds.
Specific Function:
Aryl sulfotransferase activity
Gene Name:
assT
Uniprot ID:
A0A0H2Z368
Molecular Weight:
66545.805 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. [PubMed:10592235 ]
Drug created on September 15, 2010 15:19 / Updated on June 23, 2017 10:19