Identification
NamePLATENSIMYCIN
Accession NumberDB08407
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
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
UNIIQ3DQ78KOFY
CAS numberNot Available
WeightAverage: 441.4737
Monoisotopic: 441.178752223
Chemical FormulaC24H27NO7
InChI KeyCSOMAHTTWTVBFL-OFBLZTNGSA-N
InChI
InChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1
IUPAC Name
3-{3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl]propanamido}-2,4-dihydroxybenzoic acid
SMILES
[H][C@]12C[C@]3([H])O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)NC2=C(O)C(=CC=C2O)C(O)=O)[C@]31[H]
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
3-oxoacyl-[acyl-carrier-protein] synthase 2ProteinunknownNot AvailableEscherichia coli (strain K12)P0AAI5 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 Reference

Eun Lee, Ki Po Jang, Chan Hyuk Kim, Seong Wook Na, Dong Seok Jang, "Novel Platensimycin Derivatives, Their Intermediates, and Process for Preparing the Same, and New Process for Preparing Platensimycin." U.S. Patent US20110028741, issued February 03, 2011.

US20110028741
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0139 mg/mLALOGPS
logP2.6ALOGPS
logP3.24ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)2.96ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area133.16 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity116.81 m3·mol-1ChemAxon
Polarizability44.67 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7286
Blood Brain Barrier-0.7464
Caco-2 permeable-0.6743
P-glycoprotein substrateSubstrate0.7945
P-glycoprotein inhibitor INon-inhibitor0.9156
P-glycoprotein inhibitor IINon-inhibitor0.7671
Renal organic cation transporterNon-inhibitor0.9208
CYP450 2C9 substrateNon-substrate0.6936
CYP450 2D6 substrateNon-substrate0.8219
CYP450 3A4 substrateSubstrate0.7025
CYP450 1A2 substrateNon-inhibitor0.8309
CYP450 2C9 inhibitorNon-inhibitor0.8217
CYP450 2D6 inhibitorNon-inhibitor0.8896
CYP450 2C19 inhibitorNon-inhibitor0.8044
CYP450 3A4 inhibitorNon-inhibitor0.9134
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7716
Ames testNon AMES toxic0.6406
CarcinogenicityNon-carcinogens0.9528
BiodegradationNot ready biodegradable0.9942
Rat acute toxicity3.0222 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9622
hERG inhibition (predictor II)Non-inhibitor0.8421
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
Direct ParentHydroxybenzoic acid derivatives
Alternative ParentsSalicylic acids / Benzoic acids / Resorcinols / Benzoyl derivatives / 1-hydroxy-2-unsubstituted benzenoids / Oxepanes / 1-hydroxy-4-unsubstituted benzenoids / Cyclohexenones / Oxanes / Vinylogous acids
SubstituentsDihydroxybenzoic acid / Salicylic acid or derivatives / Hydroxybenzoic acid / Salicylic acid / Benzoic acid / Resorcinol / Benzoyl / 1-hydroxy-4-unsubstituted benzenoid / 1-hydroxy-2-unsubstituted benzenoid / Cyclohexenone
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptorscyclic ketone, monocarboxylic acid amide, aromatic amide, cyclic ether, dihydroxybenzoic acid, polycyclic cage (CHEBI:68236 )

Targets

Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
unknown
General Function:
Beta-ketoacyl-acyl-carrier-protein synthase ii activity
Specific Function:
Catalyzes the condensation reaction of fatty acid synthesis by the addition to an acyl acceptor of two carbons from malonyl-ACP. Has a preference for short chain acid substrates and may function to supply the octanoic substrates for lipoic acid biosynthesis.
Gene Name:
fabF
Uniprot ID:
P0AAI5
Molecular Weight:
43045.39 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 15:31 / Updated on June 11, 2017 21:17