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Cytosaminomycin D

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID fb4d0078-476e-4de6-8e6d-5b7f37a2a2d5
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name (E)-N-[1-[(2R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-2-methylbut-2-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H36N4O8/c1-7-11(2)21(31)24-15-8-9-27(23(32)25-15)16-10-14(28)20(13(4)33-16)35-22-19(30)18(29)17(26(5)6)12(3)34-22/h7-9,12-14,16-20,22,28-30H,10H2,1-6H3,(H,24,25,31,32)/b11-7+/t12-,13-,14-,16-,17-,18+,19-,20-,22-/m1/s1
InChI Key BIKHRIBBGRUYFE-MPFXDSPDSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C23H36N4O8
Molecular Weight 496.60 g/mol
Exact Mass 496.25331412 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -0.40
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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(E)-N-[1-[(2R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-2-methylbut-2-enamide
(E)-N-(1-((2R,4R,5S,6R)-5-((2R,3R,4S,5S,6R)-5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl)-2-oxopyrimidin-4-yl)-2-methylbut-2-enamide
RefChem:130387
157878-05-2
CHEBI:211512

2D Structure

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2D Structure of Cytosaminomycin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9007 90.07%
Caco-2 - 0.8109 81.09%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5029 50.29%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8960 89.60%
OATP1B3 inhibitior + 0.9353 93.53%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9567 95.67%
BSEP inhibitior + 0.8026 80.26%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate - 0.5295 52.95%
CYP3A4 substrate + 0.6784 67.84%
CYP2C9 substrate - 0.7989 79.89%
CYP2D6 substrate - 0.8378 83.78%
CYP3A4 inhibition - 0.9004 90.04%
CYP2C9 inhibition - 0.7189 71.89%
CYP2C19 inhibition - 0.6983 69.83%
CYP2D6 inhibition - 0.9005 90.05%
CYP1A2 inhibition - 0.8084 80.84%
CYP2C8 inhibition - 0.6382 63.82%
CYP inhibitory promiscuity - 0.9446 94.46%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.6800 68.00%
Carcinogenicity (trinary) Non-required 0.5522 55.22%
Eye corrosion - 0.9839 98.39%
Eye irritation - 0.9495 94.95%
Skin irritation - 0.7852 78.52%
Skin corrosion - 0.9340 93.40%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7448 74.48%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.7122 71.22%
skin sensitisation - 0.8664 86.64%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.5382 53.82%
Acute Oral Toxicity (c) III 0.6779 67.79%
Estrogen receptor binding + 0.7476 74.76%
Androgen receptor binding + 0.7413 74.13%
Thyroid receptor binding + 0.6866 68.66%
Glucocorticoid receptor binding + 0.6076 60.76%
Aromatase binding + 0.6544 65.44%
PPAR gamma + 0.6686 66.86%
Honey bee toxicity - 0.7612 76.12%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.7041 70.41%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.48% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.77% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.26% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.00% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.65% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.49% 86.33%
CHEMBL2581 P07339 Cathepsin D 89.53% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.81% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 88.36% 94.73%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 87.88% 95.64%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 87.72% 87.67%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 87.41% 81.11%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 86.83% 98.99%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.37% 99.17%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.07% 93.10%
CHEMBL340 P08684 Cytochrome P450 3A4 83.86% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.37% 95.56%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 82.91% 91.83%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.96% 96.90%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.64% 97.36%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.40% 91.11%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.40% 94.42%
CHEMBL4208 P20618 Proteasome component C5 80.20% 90.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 10413492
LOTUS LTS0214083
wikiData Q77493365