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Identification
Name11-Deoxy-Beta-Rhodomycin
Accession NumberDB03219  (EXPT01268)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 769.8312
Monoisotopic: 769.330955345
Chemical FormulaC40H51NO14
InChI KeyOQDCVONZQOVIMP-LFGWXRNCSA-N
InChI
InChI=1S/C40H51NO14/c1-7-40(49)16-27(32-22(39(40)48)13-21-33(36(32)47)35(46)31-20(34(21)45)9-8-10-25(31)43)53-29-14-23(41(5)6)37(18(3)51-29)55-30-15-26(44)38(19(4)52-30)54-28-12-11-24(42)17(2)50-28/h8-10,13,17-19,23,26-30,37-39,43-44,47-49H,7,11-12,14-16H2,1-6H3/t17-,18+,19+,23+,26+,27-,28-,29-,30-,37+,38-,39-,40+/m0/s1
IUPAC Name
(7S,8R,10S)-10-{[(2R,4R,5S,6R)-4-(dimethylamino)-5-{[(2S,4R,5R,6R)-4-hydroxy-6-methyl-5-{[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,7,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
SMILES
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([C@H](O[C@H]3C[C@@H](O)[C@@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)N(C)C)C2=C(O)C3=C(C=C2[C@@H]1O)C(=O)C1=CC=CC(O)=C1C3=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassPhenylpropanoids and Polyketides
ClassAnthracyclines
SubclassNot Available
Direct parentAnthracyclines
Alternative parentsTrihexoses; Tetracenequinones; Anthraquinones; O-glycosyl Compounds; Amino Sugars; Tetralins; Phenols and Derivatives; Oxanes; Tertiary Alcohols; Ketones; Secondary Alcohols; Tertiary Amines; 1,2-Diols; Dialkyl Ethers; Enols; Acetals; Polyamines
Substituentstetracenequinone; 9,10-anthraquinone; 1,4-anthraquinone; trisaccharide; anthracene; glycosyl compound; o-glycosyl compound; acene; amino sugar; tetralin; phenol derivative; saccharide; benzene; oxane; tertiary alcohol; polyol; secondary alcohol; ketone; tertiary amine; 1,2-diol; enol; ether; dialkyl ether; acetal; polyamine; carbonyl group; alcohol; amine; organonitrogen compound
Classification descriptionThis compound belongs to the anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage.
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 - 0.691
Blood Brain Barrier - 0.9856
Caco-2 permeable - 0.7067
P-glycoprotein substrate Substrate 0.8671
P-glycoprotein inhibitor I Inhibitor 0.6785
P-glycoprotein inhibitor II Non-inhibitor 0.6765
Renal organic cation transporter Non-inhibitor 0.8837
CYP450 2C9 substrate Non-substrate 0.7645
CYP450 2D6 substrate Non-substrate 0.8574
CYP450 3A4 substrate Substrate 0.6847
CYP450 1A2 substrate Non-inhibitor 0.6616
CYP450 2C9 substrate Non-inhibitor 0.8671
CYP450 2D6 substrate Non-inhibitor 0.8731
CYP450 2C19 substrate Non-inhibitor 0.8621
CYP450 3A4 substrate Non-inhibitor 0.7962
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9383
Ames test AMES toxic 0.8524
Carcinogenicity Non-carcinogens 0.9372
Biodegradation Not ready biodegradable 0.9937
Rat acute toxicity 3.6933 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9499
hERG inhibition (predictor II) Non-inhibitor 0.7382
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.292ALOGPS
logP2.74ALOGPS
logP4.05ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)8.82ChemAxon
pKa (Strongest Basic)8.17ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area210.98 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity194.22 m3·mol-1ChemAxon
Polarizability81.78 Å3ChemAxon
Number of Rings7ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound46936611
PubChem Substance46505322
HETDRA
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. RdmB

Kind: protein

Organism: Streptomyces purpurascens

Pharmacological action: unknown

Components

Name UniProt ID Details
RdmB Q54527 Details
Comments
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:20