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11-Deoxy-Beta-Rhodomycin

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Identification

Generic Name
11-Deoxy-Beta-Rhodomycin
DrugBank Accession Number
DB03219
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 769.8312
Monoisotopic: 769.330955345
Chemical Formula
C40H51NO14
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAclacinomycin 10-hydroxylase RdmBNot AvailableStreptomyces purpurascens
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Anthracyclines
Sub Class
Not Available
Direct Parent
Anthracyclines
Alternative Parents
Tetracenequinones / Aminoglycosides / Anthraquinones / Disaccharides / O-glycosyl compounds / Tetralins / Aryl ketones / 1-hydroxy-2-unsubstituted benzenoids / 1-hydroxy-4-unsubstituted benzenoids / Oxanes
show 12 more
Substituents
1,4-anthraquinone / 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 9,10-anthraquinone / Acetal / Alcohol / Aldehyde / Amine / Amino saccharide / Aminoglycoside core
show 30 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
OQDCVONZQOVIMP-UNQJTBPASA-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-/m1/s1
IUPAC Name
(7R,8R,10S)-10-{[(2R,4S,5S,6S)-4-(dimethylamino)-5-{[(2S,4S,5R,6S)-4-hydroxy-6-methyl-5-{[(2R,6R)-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
[H][C@]1(O)C[C@]([H])(O[C@]2([H])[C@]([H])(C)O[C@]([H])(C[C@]2([H])N(C)C)O[C@@]2([H])C[C@](O)(CC)[C@]([H])(O)C3=C2C(O)=C2C(=O)C4=C(C=CC=C4O)C(=O)C2=C3)O[C@@]([H])(C)[C@]1([H])O[C@@]1([H])CCC(=O)[C@@]([H])(C)O1

References

General References
Not Available
PubChem Compound
5288114
PubChem Substance
46505322
ChemSpider
4450345
ZINC
ZINC000098208809
PDBe Ligand
DRA
PDB Entries
1xds

Clinical Trials

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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 Solubility0.292 mg/mLALOGPS
logP2.74ALOGPS
logP3.27Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)7.47Chemaxon
pKa (Strongest Basic)9.05Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count15Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area210.98 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity194.22 m3·mol-1Chemaxon
Polarizability81.42 Å3Chemaxon
Number of Rings7Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.691
Blood Brain Barrier-0.9856
Caco-2 permeable-0.7067
P-glycoprotein substrateSubstrate0.8671
P-glycoprotein inhibitor IInhibitor0.6785
P-glycoprotein inhibitor IINon-inhibitor0.6765
Renal organic cation transporterNon-inhibitor0.8837
CYP450 2C9 substrateNon-substrate0.7645
CYP450 2D6 substrateNon-substrate0.8574
CYP450 3A4 substrateSubstrate0.6847
CYP450 1A2 substrateNon-inhibitor0.6616
CYP450 2C9 inhibitorNon-inhibitor0.8671
CYP450 2D6 inhibitorNon-inhibitor0.8731
CYP450 2C19 inhibitorNon-inhibitor0.8621
CYP450 3A4 inhibitorNon-inhibitor0.7962
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9383
Ames testAMES toxic0.8524
CarcinogenicityNon-carcinogens0.9372
BiodegradationNot ready biodegradable0.9937
Rat acute toxicity3.6933 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9499
hERG inhibition (predictor II)Non-inhibitor0.7382
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fk9-0202311900-de198ca79f82ccf0b705
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gb9-0209013200-b2749e612c6ac430197a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0534029300-d23ac5696393caaa6438
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0v00-0509002100-42f5e7e3fcdc5b9d2a10
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00e9-0634237900-85bec804d29e8116ebf0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gb9-0309133700-248ad8b73e967de6025a
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-244.92186
predicted
DeepCCS 1.0 (2019)
[M+H]+246.81726
predicted
DeepCCS 1.0 (2019)
[M+Na]+252.82187
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Aclacinomycin 10-hydroxylase RdmB
Kind
Protein
Organism
Streptomyces purpurascens
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Not Available
Gene Name
rdmB
Uniprot ID
Q54527
Uniprot Name
Aclacinomycin 10-hydroxylase RdmB
Molecular Weight
39796.525 Da

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52