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4-Methoxy-E-Rhodomycin T

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Identification

Generic Name
4-Methoxy-E-Rhodomycin T
DrugBank Accession Number
DB03199
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 599.6256
Monoisotopic: 599.236661031
Chemical Formula
C31H37NO11
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCarminomycin 4-O-methyltransferase DnrKNot AvailableStreptomyces peucetius
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 / Anthracenecarboxylic acids / Anthraquinones / Naphthalenecarboxylic acids and derivatives / Hexoses / O-glycosyl compounds / Tetralins / Anisoles / Aryl ketones
show 17 more
Substituents
1,2-aminoalcohol / 1,4-anthraquinone / 1-naphthalenecarboxylic acid or derivatives / 9,10-anthraquinone / Acetal / Alcohol / Aldehyde / Alkyl aryl ether / Amine / Amino acid or derivatives
show 40 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
XSSVYBYWQBNYOH-QJIXERIWSA-N
InChI
InChI=1S/C31H37NO11/c1-7-31(39)12-17(43-18-11-15(32(3)4)25(33)13(2)42-18)20-21(24(31)30(38)41-6)29(37)22-23(28(20)36)27(35)19-14(26(22)34)9-8-10-16(19)40-5/h8-10,13,15,17-18,24-25,33,36-37,39H,7,11-12H2,1-6H3/t13-,15-,17-,18-,24-,25+,31+/m0/s1
IUPAC Name
methyl (1R,2R,4S)-4-{[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate
SMILES
[H][C@@]1(C[C@]([H])(N(C)C)[C@]([H])(O)[C@]([H])(C)O1)O[C@@]1([H])C[C@](O)(CC)[C@]([H])(C(=O)OC)C2=C(O)C3=C(C(O)=C12)C(=O)C1=C(C=CC=C1OC)C3=O

References

General References
Not Available
PubChem Compound
42627031
PubChem Substance
46506149
ChemSpider
25057972
ZINC
ZINC000058638580
PDBe Ligand
ERT
PDB Entries
1tw2 / 1tw3

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 Solubility0.431 mg/mLALOGPS
logP2.22ALOGPS
logP2.25Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)7.91Chemaxon
pKa (Strongest Basic)8.97Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area172.29 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity153.3 m3·mol-1Chemaxon
Polarizability62.42 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6542
Blood Brain Barrier-0.9744
Caco-2 permeable-0.6478
P-glycoprotein substrateSubstrate0.8359
P-glycoprotein inhibitor IInhibitor0.8242
P-glycoprotein inhibitor IIInhibitor0.6057
Renal organic cation transporterNon-inhibitor0.8799
CYP450 2C9 substrateNon-substrate0.7424
CYP450 2D6 substrateNon-substrate0.869
CYP450 3A4 substrateSubstrate0.6751
CYP450 1A2 substrateInhibitor0.5329
CYP450 2C9 inhibitorNon-inhibitor0.8326
CYP450 2D6 inhibitorNon-inhibitor0.8497
CYP450 2C19 inhibitorNon-inhibitor0.8518
CYP450 3A4 inhibitorNon-inhibitor0.8309
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8559
Ames testAMES toxic0.9339
CarcinogenicityNon-carcinogens0.9138
BiodegradationNot ready biodegradable0.9958
Rat acute toxicity3.4971 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9754
hERG inhibition (predictor II)Non-inhibitor0.8349
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/MSsplash10-0udi-0200129000-aad7e09e992105149878
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0005-0001790000-78c60907f93c4c438011
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pc1-1900483000-c8025e7e690f37dac59e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0btc-0103940000-a8fdd8afb40be422de4c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-002g-1301890000-d7889995b92f92e8621f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pba-5903323000-bb60dfc9e84b1f35e215
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-222.31349
predicted
DeepCCS 1.0 (2019)
[M+H]+224.16443
predicted
DeepCCS 1.0 (2019)
[M+Na]+230.36617
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Carminomycin 4-O-methyltransferase DnrK
Kind
Protein
Organism
Streptomyces peucetius
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Not Available
Gene Name
dnrK
Uniprot ID
Q06528
Uniprot Name
Carminomycin 4-O-methyltransferase DnrK
Molecular Weight
38781.615 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

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