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Dihydrostreptomycin 3'alpha-phosphate

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 b8db6817-14fb-4ebc-916c-5584617eda9a
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides
IUPAC Name [(2S,3S,4R,5S)-5-[(1R,2S,3R,4R,5S,6R)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-2-methyloxolan-3-yl]methyl dihydrogen phosphate
SMILES (Canonical) CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)COP(=O)(O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)COP(=O)(O)O
InChI InChI=1S/C21H42N7O14P/c1-5-6(4-38-43(35,36)37)16(41-18-10(26-2)14(33)11(30)7(3-29)40-18)19(39-5)42-17-9(28-21(24)25)12(31)8(27-20(22)23)13(32)15(17)34/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16+,17+,18-,19-/m0/s1
InChI Key CYLJNXXMQIXPAD-PQMJGINDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C21H42N7O14P
Molecular Weight 647.60 g/mol
Exact Mass 647.25273604 g/mol
Topological Polar Surface Area (TPSA) 366.00 Ų
XlogP -10.50
Atomic LogP (AlogP) -7.37
H-Bond Acceptor 15
H-Bond Donor 13
Rotatable Bonds 11

Synonyms

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(1R,2S,3R,4R,5S,6R)-2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl 5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-[(phosphonooxy)methyl]-alpha-L-lyxofuranoside
CHEBI:28703
Q27103846
[(2S,3S,4R,5S)-5-[(1R,2S,3R,4R,5S,6R)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-2-methyloxolan-3-yl]methyl dihydrogen phosphate

2D Structure

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2D Structure of Dihydrostreptomycin 3'alpha-phosphate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9730 97.30%
Caco-2 - 0.8590 85.90%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Lysosomes 0.5098 50.98%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9096 90.96%
OATP1B3 inhibitior + 0.9447 94.47%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.7538 75.38%
P-glycoprotein inhibitior - 0.7003 70.03%
P-glycoprotein substrate - 0.5619 56.19%
CYP3A4 substrate + 0.6488 64.88%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8228 82.28%
CYP3A4 inhibition - 0.9106 91.06%
CYP2C9 inhibition - 0.8379 83.79%
CYP2C19 inhibition - 0.8180 81.80%
CYP2D6 inhibition - 0.8811 88.11%
CYP1A2 inhibition - 0.8183 81.83%
CYP2C8 inhibition - 0.6003 60.03%
CYP inhibitory promiscuity - 0.9167 91.67%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5443 54.43%
Eye corrosion - 0.9771 97.71%
Eye irritation - 0.9256 92.56%
Skin irritation - 0.7676 76.76%
Skin corrosion - 0.9135 91.35%
Ames mutagenesis + 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6782 67.82%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.7476 74.76%
skin sensitisation - 0.6424 64.24%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.5598 55.98%
Acute Oral Toxicity (c) III 0.5229 52.29%
Estrogen receptor binding + 0.6244 62.44%
Androgen receptor binding - 0.5750 57.50%
Thyroid receptor binding + 0.5518 55.18%
Glucocorticoid receptor binding - 0.4764 47.64%
Aromatase binding + 0.6086 60.86%
PPAR gamma + 0.6145 61.45%
Honey bee toxicity - 0.5000 50.00%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity - 0.7920 79.20%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.08% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.01% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.45% 96.61%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 94.18% 94.01%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 91.62% 83.57%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.63% 97.29%
CHEMBL3401 O75469 Pregnane X receptor 88.87% 94.73%
CHEMBL226 P30542 Adenosine A1 receptor 88.41% 95.93%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 88.20% 87.67%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.06% 96.21%
CHEMBL220 P22303 Acetylcholinesterase 87.96% 94.45%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.15% 95.58%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.70% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.61% 94.33%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 85.84% 97.88%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.52% 96.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.72% 86.92%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.16% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.23% 89.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.16% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.99% 95.89%

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 16755616
LOTUS LTS0091382
wikiData Q27103846