PlantaeDB Logo
Login Sign-up

N-[2-[2-[2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-hydroxy-N-methylacetamide

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

Top
Internal ID bd774f12-1db6-4314-989e-ebc1cafe8369
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines
IUPAC Name N-[2-[2-[2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-hydroxy-N-methylacetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H41N7O14/c1-6-23(40,5-33)18(44-19-11(30(2)8(34)4-32)15(38)12(35)7(3-31)42-19)20(41-6)43-17-10(29-22(26)27)13(36)9(28-21(24)25)14(37)16(17)39/h5-7,9-20,31-32,35-40H,3-4H2,1-2H3,(H4,24,25,28)(H4,26,27,29)
InChI Key QGZXKOYUROSPLZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C23H41N7O14
Molecular Weight 639.60 g/mol
Exact Mass 639.27114901 g/mol
Topological Polar Surface Area (TPSA) 365.00 Ų
XlogP -8.70
Atomic LogP (AlogP) -8.93
H-Bond Acceptor 16
H-Bond Donor 12
Rotatable Bonds 10

Synonyms

Top
123482-12-2
N-[2-[2-[2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-hydroxy-N-methylacetamide
D-Streptamine, O-2-deoxy-2-((hydroxyacetyl)methylamino)-alpha-L-glucopyranosyl-(1-2)-O-5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl-(1-4)-N,N'-bis(aminoiminomethyl)-
DTXSID30924508
N,N'-{4-[(5-Deoxy-2-O-{2-deoxy-2-[(hydroxyacetyl)(methyl)amino]hexopyranosyl}-3-C-formylpentofuranosyl)oxy]-2,5,6-trihydroxycyclohexane-1,3-diyl}diguanidine

2D Structure

Top
2D Structure of N-[2-[2-[2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-hydroxy-N-methylacetamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9525 95.25%
Caco-2 - 0.8645 86.45%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Lysosomes 0.6127 61.27%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9004 90.04%
OATP1B3 inhibitior + 0.9445 94.45%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.6708 67.08%
P-glycoprotein inhibitior - 0.5751 57.51%
P-glycoprotein substrate - 0.5323 53.23%
CYP3A4 substrate + 0.6814 68.14%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8708 87.08%
CYP3A4 inhibition - 0.9160 91.60%
CYP2C9 inhibition - 0.8687 86.87%
CYP2C19 inhibition - 0.8466 84.66%
CYP2D6 inhibition - 0.9018 90.18%
CYP1A2 inhibition - 0.8710 87.10%
CYP2C8 inhibition - 0.6716 67.16%
CYP inhibitory promiscuity - 0.9481 94.81%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6168 61.68%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.9236 92.36%
Skin irritation - 0.7657 76.57%
Skin corrosion - 0.9269 92.69%
Ames mutagenesis + 0.6446 64.46%
Human Ether-a-go-go-Related Gene inhibition - 0.3978 39.78%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.6117 61.17%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.6756 67.56%
Acute Oral Toxicity (c) III 0.5694 56.94%
Estrogen receptor binding + 0.6890 68.90%
Androgen receptor binding - 0.5562 55.62%
Thyroid receptor binding + 0.5422 54.22%
Glucocorticoid receptor binding + 0.6113 61.13%
Aromatase binding + 0.6543 65.43%
PPAR gamma + 0.6404 64.04%
Honey bee toxicity - 0.5798 57.98%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity - 0.7813 78.13%

Targets

Top

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 98.94% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.53% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.33% 98.95%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 92.11% 97.88%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.61% 96.61%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.25% 96.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.80% 99.17%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 87.29% 92.32%
CHEMBL233 P35372 Mu opioid receptor 87.14% 97.93%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.65% 95.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.46% 94.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.27% 89.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.91% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.02% 93.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.89% 96.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.68% 82.50%
CHEMBL340 P08684 Cytochrome P450 3A4 82.00% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.45% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.35% 94.45%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 80.13% 91.83%

Plants that contains it

Top
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

Top
PubChem 3083015
LOTUS LTS0052686
wikiData Q82898694