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4'-Deoxybutirosin 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 5ae0a2f8-5df3-4c91-b9a5-4128ab2fbeef
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > 2-deoxystreptamine aminoglycosides > 4,6-disubstituted 2-deoxystreptamines
IUPAC Name (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,4R,6R)-3-amino-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxy-2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H41N5O11/c22-2-1-10(28)19(33)26-9-4-8(24)17(36-20-13(25)11(29)3-7(5-23)34-20)16(32)18(9)37-21-15(31)14(30)12(6-27)35-21/h7-18,20-21,27-32H,1-6,22-25H2,(H,26,33)/t7-,8+,9-,10+,11-,12-,13-,14+,15+,16+,17-,18+,20-,21-/m1/s1
InChI Key QFLJXVOAZAHLEX-LXYUSJPUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H41N5O11
Molecular Weight 539.60 g/mol
Exact Mass 539.28025714 g/mol
Topological Polar Surface Area (TPSA) 291.00 Ų
XlogP -6.90
Atomic LogP (AlogP) -6.76
H-Bond Acceptor 15
H-Bond Donor 11
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4'-Deoxybutirosin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9490 94.90%
Caco-2 - 0.8852 88.52%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.9429 94.29%
Subcellular localzation Mitochondria 0.4206 42.06%
OATP2B1 inhibitior - 0.8627 86.27%
OATP1B1 inhibitior + 0.9212 92.12%
OATP1B3 inhibitior + 0.9477 94.77%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.6222 62.22%
P-glycoprotein inhibitior - 0.7519 75.19%
P-glycoprotein substrate - 0.8146 81.46%
CYP3A4 substrate + 0.6456 64.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8256 82.56%
CYP3A4 inhibition - 0.9102 91.02%
CYP2C9 inhibition - 0.9159 91.59%
CYP2C19 inhibition - 0.9025 90.25%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.9381 93.81%
CYP2C8 inhibition - 0.5893 58.93%
CYP inhibitory promiscuity - 0.8018 80.18%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7008 70.08%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9564 95.64%
Skin irritation - 0.7933 79.33%
Skin corrosion - 0.9332 93.32%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3791 37.91%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5981 59.81%
skin sensitisation - 0.9117 91.17%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.5529 55.29%
Acute Oral Toxicity (c) IV 0.4682 46.82%
Estrogen receptor binding + 0.5727 57.27%
Androgen receptor binding - 0.5316 53.16%
Thyroid receptor binding - 0.4926 49.26%
Glucocorticoid receptor binding + 0.6479 64.79%
Aromatase binding + 0.6042 60.42%
PPAR gamma + 0.6026 60.26%
Honey bee toxicity - 0.7052 70.52%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity - 0.9694 96.94%

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 99.08% 95.58%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.70% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 97.97% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.43% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.25% 96.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 95.34% 98.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.70% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.51% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.25% 99.17%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 90.05% 82.86%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.49% 91.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.07% 94.33%
CHEMBL4581 P52732 Kinesin-like protein 1 87.30% 93.18%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.15% 96.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.92% 96.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.69% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 84.30% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.78% 93.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.78% 95.50%
CHEMBL2514 O95665 Neurotensin receptor 2 82.48% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.21% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.97% 95.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.90% 95.89%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 81.57% 96.28%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.55% 89.50%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.10% 92.29%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.97% 97.29%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.81% 95.83%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.76% 92.32%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.73% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.32% 92.50%

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 139589341
LOTUS LTS0152608
wikiData Q105219635