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Streptothricin

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 4ae34d97-7324-4948-a3a0-425ad68bab70
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
IUPAC Name [6-[[(3aS,7R,7aS)-7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-yl]amino]-5-(3,6-diaminohexanoylamino)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)/t7?,8-,9?,11-,12+,13?,14?,15?,17?/m1/s1
InChI Key NRAUADCLPJTGSF-WJPMJIHPSA-N
Popularity 285 references in papers

Physical and Chemical Properties

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Molecular Formula C19H34N8O8
Molecular Weight 502.50 g/mol
Exact Mass 502.24996007 g/mol
Topological Polar Surface Area (TPSA) 269.00 Ų
XlogP -5.50
Atomic LogP (AlogP) -5.75
H-Bond Acceptor 13
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

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STREPTOTHRICINS
54003-27-9
DTXSID60202321
[6-[[(3aS,7R,7aS)-7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-yl]amino]-5-(3,6-diaminohexanoylamino)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate
yazumycins
CHEBI:26789
(6-(((3aS,7R,7aS)-7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo(4,5-c)pyridin-2-yl)amino)-5-(3,6-diaminohexanoylamino)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl) carbamate
RefChem:185984
DTXCID60124812
258-911-6
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Streptothricin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5201 52.01%
Caco-2 - 0.8927 89.27%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Nucleus 0.3860 38.60%
OATP2B1 inhibitior - 0.7114 71.14%
OATP1B1 inhibitior + 0.8756 87.56%
OATP1B3 inhibitior + 0.9422 94.22%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.6639 66.39%
P-glycoprotein inhibitior - 0.5288 52.88%
P-glycoprotein substrate + 0.7008 70.08%
CYP3A4 substrate + 0.6713 67.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8078 80.78%
CYP3A4 inhibition - 0.9529 95.29%
CYP2C9 inhibition - 0.9108 91.08%
CYP2C19 inhibition - 0.8922 89.22%
CYP2D6 inhibition - 0.9069 90.69%
CYP1A2 inhibition - 0.8542 85.42%
CYP2C8 inhibition + 0.5472 54.72%
CYP inhibitory promiscuity - 0.9789 97.89%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6123 61.23%
Eye corrosion - 0.9847 98.47%
Eye irritation - 0.9537 95.37%
Skin irritation - 0.7585 75.85%
Skin corrosion - 0.9232 92.32%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6336 63.36%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.5799 57.99%
skin sensitisation - 0.8223 82.23%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6507 65.07%
Acute Oral Toxicity (c) III 0.5229 52.29%
Estrogen receptor binding + 0.5301 53.01%
Androgen receptor binding + 0.5843 58.43%
Thyroid receptor binding - 0.5190 51.90%
Glucocorticoid receptor binding - 0.5106 51.06%
Aromatase binding + 0.6393 63.93%
PPAR gamma + 0.5493 54.93%
Honey bee toxicity - 0.7299 72.99%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity - 0.7528 75.28%

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 99.28% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.93% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.67% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.48% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.49% 96.21%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.72% 98.05%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.31% 89.34%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.24% 99.17%
CHEMBL204 P00734 Thrombin 92.05% 96.01%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.54% 90.08%
CHEMBL2996 Q05655 Protein kinase C delta 88.31% 97.79%
CHEMBL4581 P52732 Kinesin-like protein 1 88.04% 93.18%
CHEMBL4040 P28482 MAP kinase ERK2 87.73% 83.82%
CHEMBL2581 P07339 Cathepsin D 87.66% 98.95%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 86.67% 95.20%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.52% 94.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.28% 94.33%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 86.18% 82.86%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.10% 95.50%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 85.38% 97.03%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.31% 96.90%
CHEMBL2514 O95665 Neurotensin receptor 2 84.17% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 82.76% 94.73%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 82.58% 80.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.34% 99.23%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 82.23% 88.42%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.74% 92.32%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.10% 98.33%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 80.27% 92.38%

Plants that contains it

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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

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PubChem 475825
LOTUS LTS0098829
wikiData Q83075585