Hymecromone

Identification

Name
Hymecromone
Accession Number
DB07118
Type
Small Molecule
Groups
Experimental, Investigational
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
LM-94
Categories
UNII
3T5NG4Q468
CAS number
90-33-5
Weight
Average: 176.1687
Monoisotopic: 176.047344122
Chemical Formula
C10H8O3
InChI Key
HSHNITRMYYLLCV-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

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UArylsulfate sulfotransferaseNot AvailableEscherichia coli O1:K1 / APEC
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB59622
KEGG Compound
C03081
PubChem Compound
5280567
PubChem Substance
99443589
ChemSpider
4444190
BindingDB
50022178
ChEBI
17224
ChEMBL
CHEMBL12208
PharmGKB
PA154081778
HET
4MU
ATC Codes
A05AX02 — Hymecromone
PDB Entries
3ets / 4ax7 / 4v28 / 5ik5 / 5ik8 / 5jr3

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2Not Yet RecruitingTreatmentPrimary Sclerosing Cholangitis (PSC)1

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 Solubility1.99 mg/mLALOGPS
logP2.19ALOGPS
logP1.78ChemAxon
logS-2ALOGPS
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
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-002b-3900000000-9efd3962e332f4fe7d26
GC-MS Spectrum - EI-BGC-MSsplash10-002b-6900000000-936015a6cd7badae842d
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0f8a-2980000000-3aeee58378773e7d1219
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0ugj-2960000000-f6994262beea96fffc26
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0f89-2960000000-1ab50bc14647991bd5d2
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0faj-2970000000-4b2dc64a826d132a7ac2
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0fna-9870000000-9adb76fb1e3b45a0c884
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0fna-9870000000-4e4875af7ba45d8e6b44
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0ugj-2970000000-884a310f76d9d267a70b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 30V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF , NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 30V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF , NegativeLC-MS/MSNot Available
MS/MS Spectrum - DI-ESI-qTof , PositiveLC-MS/MSNot Available
MS/MS Spectrum - DI-ESI-qTof , NegativeLC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-004i-0900000000-15179f6a234b8a7d3cf6
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-004i-0900000000-4a4f4d19d44ec53053cf
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0159-5900000000-67144e5ea0eccd502633
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-004i-0900000000-afc39113149e898d6ec7
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-004i-0900000000-be2b46a238d108a6f9d3
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-004i-0900000000-6e6f0d61b2f7d894a33f
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-001i-0900000000-bb66d78d1350716d5378
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-00e9-0900000000-80bbdd2e5005d9ff91dd
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-00e9-0900000000-99219a886e7805901941
LC-MS/MS Spectrum - LC-ESI-TOF , negativeLC-MS/MSsplash10-00lr-0900000000-3fbf9ca915c0d92b76b8
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-004i-2900000000-4991f1c9aad4efc830aa
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-004i-2900000000-dde217681388bfa4bc93
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-004i-0900000000-86b0f5bf4b6d213d6c7d
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0fi3-3900000000-a9a881320118c48b5164
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-004i-0900000000-7fc315d9b189e4a3714a
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-0900000000-a66b5cb6044ae3529384
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0udi-0900000000-f8e64273f952d29ae1f8
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0udi-0900000000-355854fcd4a2477f2892
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0ufr-0900000000-59704e3459c300205ec3
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0ufr-0900000000-a7c2753a3ea3d386a206
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-05ur-0900000000-e38aa73763d854034ca0
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-00lr-0900000000-f40bf94470d671a6e580
MS/MS Spectrum - , positiveLC-MS/MSsplash10-004i-2900000000-7ece81fa2b152489c81a

Taxonomy

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 / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
7-hydroxycoumarin / Benzopyran / 1-benzopyran / 1-hydroxy-2-unsubstituted benzenoid / Pyranone / Benzenoid / Pyran / Heteroaromatic compound / Lactone / Oxacycle
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
hydroxycoumarin (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
Uniprot Name
Arylsulfate sulfotransferase AssT
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 November 09, 2017 04:04