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Cytosaminomycin B

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 37d4c587-955e-467d-88b1-50d97162af80
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name N-[1-[(2S,4S,5R,6S)-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]-4-(methylamino)benzamide
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(CC2O)N3C=CC(=NC3=O)NC(=O)C4=CC=C(C=C4)NC)C)O)O)N(C)C
SMILES (Isomeric) C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H](O[C@@H](C[C@@H]2O)N3C=CC(=NC3=O)NC(=O)C4=CC=C(C=C4)NC)C)O)O)N(C)C
InChI InChI=1S/C26H37N5O8/c1-13-20(30(4)5)21(33)22(34)25(38-13)39-23-14(2)37-19(12-17(23)32)31-11-10-18(29-26(31)36)28-24(35)15-6-8-16(27-3)9-7-15/h6-11,13-14,17,19-23,25,27,32-34H,12H2,1-5H3,(H,28,29,35,36)/t13-,14+,17+,19+,20-,21+,22-,23+,25-/m1/s1
InChI Key UFIWZSNSJFCLAC-NIMFOLHWSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C26H37N5O8
Molecular Weight 547.60 g/mol
Exact Mass 547.26421316 g/mol
Topological Polar Surface Area (TPSA) 165.00 Ų
XlogP 0.20
Atomic LogP (AlogP) -0.01
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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157878-03-0
N-[1-[(2S,4S,5R,6S)-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]-4-(methylamino)benzamide

2D Structure

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2D Structure of Cytosaminomycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7732 77.32%
Caco-2 - 0.8239 82.39%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.4302 43.02%
OATP2B1 inhibitior - 0.7143 71.43%
OATP1B1 inhibitior + 0.8997 89.97%
OATP1B3 inhibitior + 0.9341 93.41%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.9317 93.17%
BSEP inhibitior + 0.9019 90.19%
P-glycoprotein inhibitior + 0.6188 61.88%
P-glycoprotein substrate + 0.5358 53.58%
CYP3A4 substrate + 0.6943 69.43%
CYP2C9 substrate - 0.7989 79.89%
CYP2D6 substrate - 0.8302 83.02%
CYP3A4 inhibition - 0.9279 92.79%
CYP2C9 inhibition - 0.7745 77.45%
CYP2C19 inhibition - 0.7729 77.29%
CYP2D6 inhibition - 0.9157 91.57%
CYP1A2 inhibition - 0.8048 80.48%
CYP2C8 inhibition + 0.5536 55.36%
CYP inhibitory promiscuity - 0.9576 95.76%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.6500 65.00%
Carcinogenicity (trinary) Non-required 0.5928 59.28%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9458 94.58%
Skin irritation - 0.8003 80.03%
Skin corrosion - 0.9405 94.05%
Ames mutagenesis - 0.5754 57.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.6797 67.97%
skin sensitisation - 0.8897 88.97%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.7026 70.26%
Estrogen receptor binding + 0.8012 80.12%
Androgen receptor binding + 0.7593 75.93%
Thyroid receptor binding + 0.6298 62.98%
Glucocorticoid receptor binding + 0.6558 65.58%
Aromatase binding + 0.6272 62.72%
PPAR gamma + 0.7079 70.79%
Honey bee toxicity - 0.7565 75.65%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity - 0.4281 42.81%

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
CHEMBL1293277 O15118 Niemann-Pick C1 protein 97.31% 81.11%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 95.43% 87.67%
CHEMBL1951 P21397 Monoamine oxidase A 95.24% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.18% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.83% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.54% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.15% 99.23%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 91.86% 93.10%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 91.78% 95.83%
CHEMBL3401 O75469 Pregnane X receptor 91.75% 94.73%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 90.93% 98.99%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 90.68% 91.83%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.59% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.70% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 89.53% 91.19%
CHEMBL4072 P07858 Cathepsin B 88.40% 93.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.82% 99.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.66% 96.90%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.26% 94.42%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.60% 85.31%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.39% 94.33%
CHEMBL4530 P00488 Coagulation factor XIII 82.64% 96.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.62% 100.00%
CHEMBL4208 P20618 Proteasome component C5 82.59% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.29% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.17% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.91% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.15% 95.89%

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 190895
LOTUS LTS0033637
wikiData Q105271897