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Su-2 Complex

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 97b70a63-cda5-4b8a-9426-3b1c07e77048
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides
IUPAC Name 2-[4-amino-3-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2,6-dihydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C19H38N4O8/c1-19(27)7-28-18(13(26)16(19)23-2)31-15-11(24)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,23-27H,3-7,20-22H2,1-2H3
InChI Key HWDOCDZRMDHDSC-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C19H38N4O8
Molecular Weight 450.50 g/mol
Exact Mass 450.26896418 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP -4.80
Atomic LogP (AlogP) -3.94
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 6

Synonyms

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66065-96-1
2-[4-amino-3-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2,6-dihydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
SU-2
Antibiotic Su-2
Antibiotic Su-3
Su-1 Antibiotic
Su-2 Antibiotic
Su-3 Antibiotic
6-amino-3-{[3-deoxy-4-c-methyl-3-(methylamino)pentopyranosyl]oxy}-2,4-dihydroxycyclohexyl 2,6-diamino-2,3,4,6-tetradeoxyhexopyranoside
DTXSID30984561
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Su-2 Complex

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9879 98.79%
Caco-2 - 0.8458 84.58%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Lysosomes 0.6076 60.76%
OATP2B1 inhibitior - 0.8624 86.24%
OATP1B1 inhibitior + 0.9327 93.27%
OATP1B3 inhibitior + 0.9452 94.52%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.9250 92.50%
P-glycoprotein inhibitior - 0.8308 83.08%
P-glycoprotein substrate - 0.8807 88.07%
CYP3A4 substrate + 0.6679 66.79%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.6940 69.40%
CYP3A4 inhibition - 0.9840 98.40%
CYP2C9 inhibition - 0.9250 92.50%
CYP2C19 inhibition - 0.8882 88.82%
CYP2D6 inhibition - 0.8892 88.92%
CYP1A2 inhibition - 0.9293 92.93%
CYP2C8 inhibition + 0.5472 54.72%
CYP inhibitory promiscuity - 0.9508 95.08%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6043 60.43%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.9672 96.72%
Skin irritation - 0.7640 76.40%
Skin corrosion - 0.9157 91.57%
Ames mutagenesis - 0.5537 55.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4161 41.61%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.6227 62.27%
skin sensitisation - 0.8525 85.25%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.6285 62.85%
Acute Oral Toxicity (c) III 0.5359 53.59%
Estrogen receptor binding - 0.6596 65.96%
Androgen receptor binding + 0.5681 56.81%
Thyroid receptor binding - 0.6980 69.80%
Glucocorticoid receptor binding + 0.6794 67.94%
Aromatase binding + 0.6945 69.45%
PPAR gamma + 0.6466 64.66%
Honey bee toxicity - 0.9483 94.83%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity - 0.9432 94.32%

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 97.54% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.36% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.38% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 95.44% 95.93%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 93.95% 97.03%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 92.66% 95.58%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 88.11% 82.86%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.05% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.74% 85.14%
CHEMBL4581 P52732 Kinesin-like protein 1 86.22% 93.18%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.77% 91.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.62% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.43% 96.77%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 84.06% 87.16%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.69% 94.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.12% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.98% 100.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.79% 94.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.64% 96.95%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 82.57% 91.83%
CHEMBL204 P00734 Thrombin 82.40% 96.01%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.31% 82.69%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.87% 97.53%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.79% 92.94%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.75% 95.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.68% 96.21%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.23% 91.07%
CHEMBL2996 Q05655 Protein kinase C delta 80.44% 97.79%
CHEMBL5028 O14672 ADAM10 80.14% 97.50%

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 194221
LOTUS LTS0232996
wikiData Q82971834