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2-[6-[2-[2,4-Bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carboxylic 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 877ae98b-7fc7-4e1f-bc8d-7f14096eb56e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides
IUPAC Name 2-[6-[2-[2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H47N7O18/c1-6-26(45,5-37)19(21(47-6)50-17-10(34-25(30)31)12(38)9(33-24(28)29)13(39)15(17)41)52-20-11(32-2)14(40)16(7(3-35)48-20)51-23-27(46,22(43)44)18(42)8(4-36)49-23/h5-21,23,32,35-36,38-42,45-46H,3-4H2,1-2H3,(H,43,44)(H4,28,29,33)(H4,30,31,34)
InChI Key ILBIJYYHQHTSRJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H47N7O18
Molecular Weight 757.70 g/mol
Exact Mass 757.29775768 g/mol
Topological Polar Surface Area (TPSA) 433.00 Ų
XlogP -12.40
Atomic LogP (AlogP) -10.24
H-Bond Acceptor 20
H-Bond Donor 15
Rotatable Bonds 13

Synonyms

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123482-11-1
D-Streptamine, O-2-C-carboxypentofuranosyl-(1-4)-O-2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl-(1-2)-O-5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl-(1-4)-N,N'-bis(aminoiminomethyl)-
DTXSID70924507
2-[6-[2-[2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carboxylic acid
2,4-Dicarbamimidamido-3,5,6-trihydroxycyclohexyl 2-C-carboxypentofuranosyl-(1->4)-2-deoxy-2-(methylamino)hexopyranosyl-(1->2)-5-deoxy-3-C-formylpentofuranoside

2D Structure

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2D Structure of 2-[6-[2-[2,4-Bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9767 97.67%
Caco-2 - 0.8734 87.34%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Lysosomes 0.4264 42.64%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9052 90.52%
OATP1B3 inhibitior + 0.9472 94.72%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.8425 84.25%
P-glycoprotein inhibitior + 0.6073 60.73%
P-glycoprotein substrate + 0.6400 64.00%
CYP3A4 substrate + 0.6827 68.27%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8512 85.12%
CYP3A4 inhibition - 0.8565 85.65%
CYP2C9 inhibition - 0.8946 89.46%
CYP2C19 inhibition - 0.8880 88.80%
CYP2D6 inhibition - 0.9205 92.05%
CYP1A2 inhibition - 0.8941 89.41%
CYP2C8 inhibition + 0.5206 52.06%
CYP inhibitory promiscuity - 0.9189 91.89%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5647 56.47%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.9116 91.16%
Skin irritation - 0.7892 78.92%
Skin corrosion - 0.9272 92.72%
Ames mutagenesis + 0.7446 74.46%
Human Ether-a-go-go-Related Gene inhibition - 0.4513 45.13%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation + 0.8330 83.30%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.8860 88.60%
Acute Oral Toxicity (c) IV 0.4986 49.86%
Estrogen receptor binding + 0.7207 72.07%
Androgen receptor binding + 0.5344 53.44%
Thyroid receptor binding - 0.4904 49.04%
Glucocorticoid receptor binding + 0.6143 61.43%
Aromatase binding + 0.6347 63.47%
PPAR gamma + 0.6963 69.63%
Honey bee toxicity - 0.6448 64.48%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity - 0.8813 88.13%

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 97.82% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.82% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.47% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.77% 96.61%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.36% 94.33%
CHEMBL2581 P07339 Cathepsin D 88.12% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.51% 89.34%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 85.62% 91.83%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.88% 95.56%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 83.64% 92.32%
CHEMBL5028 O14672 ADAM10 83.57% 97.50%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 83.36% 97.88%
CHEMBL3401 O75469 Pregnane X receptor 83.08% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.34% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.12% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.84% 99.17%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 81.47% 87.67%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.09% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.63% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.50% 91.07%

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 3083014
LOTUS LTS0018752
wikiData Q82898693