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6'''-O-Mannopyranosyl mannosidostreptomycin

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 d12945ad-8c1d-44b6-aa85-0a3b5991feb0
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides
IUPAC Name 2-[3-(diaminomethylideneamino)-4-[4-formyl-4-hydroxy-3-[4-hydroxy-6-(hydroxymethyl)-3-(methylamino)-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H59N7O22/c1-7-33(54,6-43)26(30(56-7)61-25-12(40-32(36)37)16(46)11(39-31(34)35)17(47)21(25)51)62-27-13(38-2)18(48)24(9(4-42)58-27)60-29-23(53)20(50)15(45)10(59-29)5-55-28-22(52)19(49)14(44)8(3-41)57-28/h6-30,38,41-42,44-54H,3-5H2,1-2H3,(H4,34,35,39)(H4,36,37,40)
InChI Key XIKSUQAETDPAAY-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H59N7O22
Molecular Weight 905.90 g/mol
Exact Mass 905.37131654 g/mol
Topological Polar Surface Area (TPSA) 495.00 Ų
XlogP -12.30
Atomic LogP (AlogP) -12.51
H-Bond Acceptor 25
H-Bond Donor 18
Rotatable Bonds 15

Synonyms

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100759-54-4
2-[3-(diaminomethylideneamino)-4-[4-formyl-4-hydroxy-3-[4-hydroxy-6-(hydroxymethyl)-3-(methylamino)-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
6'''-Mpms
DTXSID00905728
N,N'-(4-{[Hexopyranosyl-(1->6)hexopyranosyl-(1->4)-2-deoxy-2-(methylamino)hexopyranosyl-(1->2)-5-deoxy-3-C-formylpentofuranosyl]oxy}-2,5,6-trihydroxycyclohexane-1,3-diyl)diguanidine

2D Structure

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2D Structure of 6'''-O-Mannopyranosyl mannosidostreptomycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9729 97.29%
Caco-2 - 0.8669 86.69%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.9429 94.29%
Subcellular localzation Lysosomes 0.4849 48.49%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9149 91.49%
OATP1B3 inhibitior + 0.9476 94.76%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.5126 51.26%
P-glycoprotein inhibitior + 0.6893 68.93%
P-glycoprotein substrate + 0.5645 56.45%
CYP3A4 substrate + 0.6788 67.88%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8254 82.54%
CYP3A4 inhibition - 0.8960 89.60%
CYP2C9 inhibition - 0.8991 89.91%
CYP2C19 inhibition - 0.8904 89.04%
CYP2D6 inhibition - 0.9218 92.18%
CYP1A2 inhibition - 0.8982 89.82%
CYP2C8 inhibition + 0.5270 52.70%
CYP inhibitory promiscuity - 0.8786 87.86%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5758 57.58%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9057 90.57%
Skin irritation - 0.7901 79.01%
Skin corrosion - 0.9281 92.81%
Ames mutagenesis + 0.7346 73.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7379 73.79%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation + 0.8891 88.91%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.7283 72.83%
Acute Oral Toxicity (c) IV 0.5404 54.04%
Estrogen receptor binding + 0.7647 76.47%
Androgen receptor binding - 0.5273 52.73%
Thyroid receptor binding + 0.5398 53.98%
Glucocorticoid receptor binding + 0.6632 66.32%
Aromatase binding + 0.5819 58.19%
PPAR gamma + 0.7446 74.46%
Honey bee toxicity - 0.5775 57.75%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity - 0.9161 91.61%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.23% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 97.92% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.64% 96.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 92.68% 95.58%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.84% 89.34%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 91.15% 83.57%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.87% 94.45%
CHEMBL2581 P07339 Cathepsin D 89.13% 98.95%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 87.13% 92.32%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.11% 94.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.89% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 85.49% 94.73%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.40% 95.50%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 85.29% 97.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.72% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.46% 96.21%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.73% 95.83%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.51% 95.00%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 82.48% 87.67%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 82.30% 91.83%
CHEMBL226 P30542 Adenosine A1 receptor 82.09% 95.93%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.51% 94.80%
CHEMBL233 P35372 Mu opioid receptor 80.62% 97.93%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 196357
LOTUS LTS0021819
wikiData Q82874263