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Streptomycin 6-phosphate

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 e29d5627-b13d-481a-91ad-a35bcbf576b3
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides
IUPAC Name [(1S,2R,3S,4S,5R,6S)-2,4-bis(diaminomethylideneamino)-5-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-3,6-dihydroxycyclohexyl] dihydrogen phosphate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1
InChI Key BWVNOTYEDMJNDA-TWBNDLJKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H40N7O15P
Molecular Weight 661.60 g/mol
Exact Mass 661.23200059 g/mol
Topological Polar Surface Area (TPSA) 383.00 Ų
XlogP -11.40
Atomic LogP (AlogP) -8.04
H-Bond Acceptor 16
H-Bond Donor 13
Rotatable Bonds 11

Synonyms

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[2-deoxy-2-(dimethylamino)-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexane-1,3-diyl]diguanidine}
C01138
CHEBI:16479
Q27101931
[(1S,2R,3S,4S,5R,6S)-2,4-bis(diaminomethylideneamino)-5-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-3,6-dihydroxycyclohexyl] dihydrogen phosphate

2D Structure

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2D Structure of Streptomycin 6-phosphate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9676 96.76%
Caco-2 - 0.8671 86.71%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.9143 91.43%
Subcellular localzation Mitochondria 0.4412 44.12%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9211 92.11%
OATP1B3 inhibitior + 0.9447 94.47%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.8380 83.80%
P-glycoprotein inhibitior - 0.6351 63.51%
P-glycoprotein substrate + 0.5179 51.79%
CYP3A4 substrate + 0.6619 66.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8315 83.15%
CYP3A4 inhibition - 0.8683 86.83%
CYP2C9 inhibition - 0.8436 84.36%
CYP2C19 inhibition - 0.8329 83.29%
CYP2D6 inhibition - 0.8944 89.44%
CYP1A2 inhibition - 0.8207 82.07%
CYP2C8 inhibition - 0.6147 61.47%
CYP inhibitory promiscuity - 0.9285 92.85%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5202 52.02%
Eye corrosion - 0.9776 97.76%
Eye irritation - 0.9215 92.15%
Skin irritation - 0.7739 77.39%
Skin corrosion - 0.9166 91.66%
Ames mutagenesis + 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6925 69.25%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation + 0.4846 48.46%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.8999 89.99%
Acute Oral Toxicity (c) III 0.5018 50.18%
Estrogen receptor binding + 0.6886 68.86%
Androgen receptor binding - 0.6277 62.77%
Thyroid receptor binding + 0.5542 55.42%
Glucocorticoid receptor binding + 0.5785 57.85%
Aromatase binding + 0.6189 61.89%
PPAR gamma + 0.6425 64.25%
Honey bee toxicity - 0.6002 60.02%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity - 0.7415 74.15%

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%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.39% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.32% 94.45%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 93.98% 95.58%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 91.97% 97.88%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.81% 97.29%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.78% 96.61%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 91.45% 87.67%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.17% 89.34%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 89.08% 94.01%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.91% 96.21%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.87% 95.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.22% 94.33%
CHEMBL3401 O75469 Pregnane X receptor 85.04% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.69% 96.00%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 83.89% 95.52%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.51% 91.24%
CHEMBL226 P30542 Adenosine A1 receptor 83.13% 95.93%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.13% 89.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.20% 92.86%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.94% 95.83%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.86% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.39% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.05% 99.17%

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 11953794
LOTUS LTS0145680
wikiData Q27101931