Acteoside

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Acteoside
Accession Number
DB12996
Type
Small Molecule
Groups
Investigational
Description

Acteoside is under investigation in clinical trial NCT02662283 (Validity and Security of Reh-acteoside Therapy for Patients of IgA Nephropathy).

Structure
Thumb
Synonyms
Not Available
External IDs
TJC-160
Categories
UNII
3TGX09BD5B
CAS number
61276-17-3
Weight
Average: 624.5871
Monoisotopic: 624.205420482
Chemical Formula
C29H36O15
InChI Key
FBSKJMQYURKNSU-ZLSOWSIRSA-N
InChI
InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1
IUPAC Name
(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCC3=CC(O)=C(O)C=C3)O[C@H](CO)[C@H]2OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
DrugInteraction
2-MethoxyethanolThe risk or severity of adverse effects can be increased when 2-Methoxyethanol is combined with Acteoside.
9-(N-methyl-L-isoleucine)-cyclosporin AThe risk or severity of adverse effects can be increased when Acteoside is combined with 9-(N-methyl-L-isoleucine)-cyclosporin A.
AbataceptThe risk or severity of adverse effects can be increased when Abatacept is combined with Acteoside.
AbetimusThe risk or severity of adverse effects can be increased when Abetimus is combined with Acteoside.
AdalimumabThe risk or severity of adverse effects can be increased when Adalimumab is combined with Acteoside.
Adenovirus type 7 vaccine liveThe risk or severity of infection can be increased when Adenovirus type 7 vaccine live is combined with Acteoside.
Adenovirus type 7 vaccine liveThe therapeutic efficacy of Adenovirus type 7 vaccine live can be decreased when used in combination with Acteoside.
AfelimomabThe risk or severity of adverse effects can be increased when Afelimomab is combined with Acteoside.
AldesleukinThe risk or severity of adverse effects can be increased when Aldesleukin is combined with Acteoside.
AldosteroneThe risk or severity of adverse effects can be increased when Aldosterone is combined with Acteoside.
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C10501
PubChem Compound
5281800
PubChem Substance
347829133
ChemSpider
4445112
BindingDB
50241867
ChEBI
132853
ChEMBL
CHEMBL444478
Wikipedia
Verbascoside

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.966 mg/mLALOGPS
logP1.09ALOGPS
logP0.82ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)9.01ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area245.29 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity148.4 m3·mol-1ChemAxon
Polarizability60.62 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Cinnamic acids and derivatives
Sub Class
Hydroxycinnamic acids and derivatives
Direct Parent
Coumaric acids and derivatives
Alternative Parents
Cinnamic acid esters / O-glycosyl compounds / Disaccharides / Tyrosols and derivatives / Styrenes / Catechols / 1-hydroxy-2-unsubstituted benzenoids / 1-hydroxy-4-unsubstituted benzenoids / Fatty acid esters / Oxanes
show 10 more
Substituents
Coumaric acid or derivatives / Cinnamic acid ester / Disaccharide / Glycosyl compound / O-glycosyl compound / Tyrosol derivative / Catechol / Styrene / 1-hydroxy-4-unsubstituted benzenoid / 1-hydroxy-2-unsubstituted benzenoid
show 24 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
hydroxycinnamic acid (CHEBI:9953)

Drug created on October 20, 2016 19:53 / Updated on November 02, 2018 07:32