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Identification
Name1,6,7,8,9,11A,12,13,14,14A-DECAHYDRO-1,13-DIHYDROXY-6-METHYL-4H-CYCLOPENT[F]OXACYCLOTRIDECIN-4-ONE
Accession NumberDB07348
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 280.3594
Monoisotopic: 280.167459256
Chemical FormulaC16H24O4
InChI KeyKQNZDYYTLMIZCT-KQPMLPITSA-N
InChI
InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1
IUPAC Name
(1R,6S,11aS,13S,14aR)-1,13-dihydroxy-6-methyl-1H,4H,6H,7H,8H,9H,11aH,12H,13H,14H,14aH-cyclopenta[f]oxacyclotridecan-4-one
SMILES
[H][C@]1(O)C[C@@]2([H])\C=C\CCC[C@]([H])(C)OC(=O)\C=C\[C@@]([H])(O)[C@]2([H])C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassPhenylpropanoids and Polyketides
ClassMacrolides and Analogues
SubclassNot Available
Direct parentMacrolides and Analogues
Alternative parentsSecondary Alcohols; Cyclic Alcohols and Derivatives; Carboxylic Acid Esters; Polyamines
Substituentscyclic alcohol; secondary alcohol; carboxylic acid ester; carboxylic acid derivative; polyamine; alcohol
Classification descriptionThis compound belongs to the macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9842
Blood Brain Barrier + 0.8777
Caco-2 permeable + 0.6226
P-glycoprotein substrate Substrate 0.635
P-glycoprotein inhibitor I Non-inhibitor 0.9534
P-glycoprotein inhibitor II Non-inhibitor 0.9416
Renal organic cation transporter Non-inhibitor 0.9007
CYP450 2C9 substrate Non-substrate 0.7686
CYP450 2D6 substrate Non-substrate 0.8602
CYP450 3A4 substrate Substrate 0.5245
CYP450 1A2 substrate Inhibitor 0.7107
CYP450 2C9 substrate Non-inhibitor 0.9547
CYP450 2D6 substrate Non-inhibitor 0.9599
CYP450 2C19 substrate Non-inhibitor 0.9054
CYP450 3A4 substrate Non-inhibitor 0.8309
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9773
Ames test Non AMES toxic 0.9426
Carcinogenicity Non-carcinogens 0.9598
Biodegradation Ready biodegradable 0.6336
Rat acute toxicity 2.1006 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9471
hERG inhibition (predictor II) Non-inhibitor 0.893
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility8.12e-01 g/lALOGPS
logP1.73ALOGPS
logP2.01ChemAxon
logS-2.5ALOGPS
pKa (strongest acidic)14.42ChemAxon
pKa (strongest basic)-2.7ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count2ChemAxon
polar surface area66.76ChemAxon
rotatable bond count0ChemAxon
refractivity78.75ChemAxon
polarizability30.85ChemAxon
number of rings2ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound5287620
PubChem Substance99443819
ChemSpider4449949
HETAFB
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Cytohesin-2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytohesin-2 Q99418 Details

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

2. ADP-ribosylation factor 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
ADP-ribosylation factor 1 P84077 Details

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

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Drug created on September 15, 2010 15:20 / Updated on September 16, 2013 18:06