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6'-N-Methylbutirosin B

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 ffa2adf4-df84-4a0e-9642-e7509f138c5b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > 2-deoxystreptamine aminoglycosides > 4,5-disubstituted 2-deoxystreptamines
IUPAC Name (2S)-4-amino-N-[5-amino-4-[3-amino-4,5-dihydroxy-6-(methylaminomethyl)oxan-2-yl]oxy-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
SMILES (Canonical) CNCC1C(C(C(C(O1)OC2C(CC(C(C2OC3C(C(C(O3)CO)O)O)O)NC(=O)C(CCN)O)N)N)O)O
SMILES (Isomeric) CNCC1C(C(C(C(O1)OC2C(CC(C(C2OC3C(C(C(O3)CO)O)O)O)NC(=O)[C@H](CCN)O)N)N)O)O
InChI InChI=1S/C22H43N5O12/c1-26-5-10-14(31)16(33)12(25)21(36-10)38-18-7(24)4-8(27-20(35)9(29)2-3-23)13(30)19(18)39-22-17(34)15(32)11(6-28)37-22/h7-19,21-22,26,28-34H,2-6,23-25H2,1H3,(H,27,35)/t7?,8?,9-,10?,11?,12?,13?,14?,15?,16?,17?,18?,19?,21?,22?/m0/s1
InChI Key DZPLRNCXAQPJSJ-SLJIZFLUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H43N5O12
Molecular Weight 569.60 g/mol
Exact Mass 569.29082182 g/mol
Topological Polar Surface Area (TPSA) 298.00 Ų
XlogP -6.80
Atomic LogP (AlogP) -7.52
H-Bond Acceptor 16
H-Bond Donor 12
Rotatable Bonds 11

Synonyms

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(2S)-4-amino-N-[5-amino-4-[3-amino-4,5-dihydroxy-6-(methylaminomethyl)oxan-2-yl]oxy-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
(2S)-4-Amino-N-(5-amino-4-((3-amino-4,5-dihydroxy-6-((methylamino)methyl)oxan-2-yl)oxy)-3-((3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy)-2-hydroxycyclohexyl)-2-hydroxybutanimidate
(2S)-4-amino-N-(5-amino-4-(3-amino-4,5-dihydroxy-6-(methylaminomethyl)oxan-2-yl)oxy-3-(3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy-2-hydroxycyclohexyl)-2-hydroxybutanamide
(2S)-4-Amino-N-[5-amino-4-({3-amino-4,5-dihydroxy-6-[(methylamino)methyl]oxan-2-yl}oxy)-3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-hydroxycyclohexyl]-2-hydroxybutanimidate
RefChem:103660
68738-06-7
CHEBI:197860

2D Structure

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2D Structure of 6'-N-Methylbutirosin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9384 93.84%
Caco-2 - 0.8811 88.11%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.9286 92.86%
Subcellular localzation Lysosomes 0.4092 40.92%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9054 90.54%
OATP1B3 inhibitior + 0.9488 94.88%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.8868 88.68%
P-glycoprotein inhibitior - 0.6648 66.48%
P-glycoprotein substrate - 0.6582 65.82%
CYP3A4 substrate + 0.6552 65.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8156 81.56%
CYP3A4 inhibition - 0.9485 94.85%
CYP2C9 inhibition - 0.8848 88.48%
CYP2C19 inhibition - 0.8939 89.39%
CYP2D6 inhibition - 0.8823 88.23%
CYP1A2 inhibition - 0.9304 93.04%
CYP2C8 inhibition - 0.6436 64.36%
CYP inhibitory promiscuity - 0.8975 89.75%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6673 66.73%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9516 95.16%
Skin irritation - 0.7869 78.69%
Skin corrosion - 0.9299 92.99%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4044 40.44%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5731 57.31%
skin sensitisation - 0.8824 88.24%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6601 66.01%
Acute Oral Toxicity (c) III 0.5065 50.65%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding - 0.5168 51.68%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6022 60.22%
Aromatase binding + 0.6529 65.29%
PPAR gamma + 0.5653 56.53%
Honey bee toxicity - 0.6764 67.64%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity - 0.9711 97.11%

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
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 99.04% 95.58%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.15% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.59% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.02% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.93% 94.45%
CHEMBL2094135 Q96BI3 Gamma-secretase 94.09% 98.05%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 91.68% 94.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.66% 91.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.31% 99.17%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.89% 96.61%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.56% 96.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.04% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.13% 85.14%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.53% 96.21%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 86.75% 92.29%
CHEMBL4581 P52732 Kinesin-like protein 1 86.45% 93.18%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.00% 89.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.90% 97.29%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.86% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.60% 96.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.13% 95.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.05% 97.25%
CHEMBL4015 P41597 C-C chemokine receptor type 2 82.95% 98.57%
CHEMBL340 P08684 Cytochrome P450 3A4 82.84% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.73% 96.47%
CHEMBL2581 P07339 Cathepsin D 82.36% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.60% 89.34%
CHEMBL2514 O95665 Neurotensin receptor 2 81.36% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.59% 95.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.25% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.13% 93.56%

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 139583189
LOTUS LTS0253220
wikiData Q75056834