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{2-(Aminomethyl)-6-[(4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)pentopyranosyl]oxy}-2-hydroxycyclohexyl)oxy]-3,4-dihydro-2H-pyran-5-yl}methanimidic acid

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 b919712f-4799-4486-800a-41dee2f7e504
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides
IUPAC Name N-[2-(aminomethyl)-6-[4,6-diamino-3-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-5-yl]formamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H37N5O8/c1-20(29)7-30-19(14(28)17(20)24-2)33-16-11(23)5-10(22)15(13(16)27)32-18-12(25-8-26)4-3-9(6-21)31-18/h8-11,13-17,19,24,27-29H,3-7,21-23H2,1-2H3,(H,25,26)
InChI Key UIOPKYRBKJSWDC-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H37N5O8
Molecular Weight 475.50 g/mol
Exact Mass 475.26421316 g/mol
Topological Polar Surface Area (TPSA) 217.00 Ų
XlogP -4.50
Atomic LogP (AlogP) -3.71
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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DTXSID70997973
CHEBI:223122
{2-(Aminomethyl)-6-[(4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)pentopyranosyl]oxy}-2-hydroxycyclohexyl)oxy]-3,4-dihydro-2H-pyran-5-yl}methanimidic acid
N-[2-(aminomethyl)-6-[4,6-diamino-3-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-5-yl]ormamide

2D Structure

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2D Structure of {2-(Aminomethyl)-6-[(4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)pentopyranosyl]oxy}-2-hydroxycyclohexyl)oxy]-3,4-dihydro-2H-pyran-5-yl}methanimidic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9538 95.38%
Caco-2 - 0.8290 82.90%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.9000 90.00%
Subcellular localzation Mitochondria 0.5049 50.49%
OATP2B1 inhibitior - 0.8578 85.78%
OATP1B1 inhibitior + 0.8967 89.67%
OATP1B3 inhibitior + 0.9417 94.17%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.6919 69.19%
P-glycoprotein inhibitior - 0.7066 70.66%
P-glycoprotein substrate - 0.6924 69.24%
CYP3A4 substrate + 0.6821 68.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7916 79.16%
CYP3A4 inhibition - 0.9397 93.97%
CYP2C9 inhibition - 0.8650 86.50%
CYP2C19 inhibition - 0.8493 84.93%
CYP2D6 inhibition - 0.8976 89.76%
CYP1A2 inhibition - 0.8738 87.38%
CYP2C8 inhibition + 0.6322 63.22%
CYP inhibitory promiscuity - 0.8922 89.22%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5577 55.77%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9740 97.40%
Skin irritation - 0.7570 75.70%
Skin corrosion - 0.9227 92.27%
Ames mutagenesis - 0.5937 59.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6745 67.45%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8264 82.64%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.4662 46.62%
Acute Oral Toxicity (c) III 0.6781 67.81%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding + 0.5863 58.63%
Thyroid receptor binding - 0.5294 52.94%
Glucocorticoid receptor binding + 0.7048 70.48%
Aromatase binding + 0.6998 69.98%
PPAR gamma + 0.6770 67.70%
Honey bee toxicity - 0.8169 81.69%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity - 0.7008 70.08%

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 98.32% 91.11%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 96.93% 95.58%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.82% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.37% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.35% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.39% 92.94%
CHEMBL226 P30542 Adenosine A1 receptor 90.17% 95.93%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.10% 94.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.05% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.87% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.18% 100.00%
CHEMBL5028 O14672 ADAM10 84.60% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.38% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.94% 99.17%
CHEMBL4581 P52732 Kinesin-like protein 1 82.51% 93.18%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.28% 97.28%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 80.93% 97.03%

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 195953
LOTUS LTS0207267
wikiData Q82990334