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Deinococcucin A

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 9a150f3e-2ced-4ae5-ab24-bdb0990204e6
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines
IUPAC Name (2R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-hexadecyl-2-hydroxypropanamide
SMILES (Canonical) CCCCCCCCCCCCCCCCNC(=O)C(COC1C(C(C(C(O1)CO)O)O)NC(=O)C)O
SMILES (Isomeric) CCCCCCCCCCCCCCCCNC(=O)[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O
InChI InChI=1S/C27H52N2O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-26(35)21(32)19-36-27-23(29-20(2)31)25(34)24(33)22(18-30)37-27/h21-25,27,30,32-34H,3-19H2,1-2H3,(H,28,35)(H,29,31)/t21-,22-,23-,24-,25-,27+/m1/s1
InChI Key ILDGRIVSCFAWCU-HWVXXYMMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H52N2O8
Molecular Weight 532.70 g/mol
Exact Mass 532.37236662 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 1.91
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 21

Synonyms

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CHEMBL4173248

2D Structure

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2D Structure of Deinococcucin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8980 89.80%
Caco-2 - 0.8628 86.28%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7442 74.42%
OATP2B1 inhibitior - 0.5612 56.12%
OATP1B1 inhibitior + 0.7748 77.48%
OATP1B3 inhibitior + 0.9216 92.16%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.5689 56.89%
P-glycoprotein inhibitior + 0.5772 57.72%
P-glycoprotein substrate + 0.5465 54.65%
CYP3A4 substrate + 0.6192 61.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8733 87.33%
CYP3A4 inhibition - 0.9103 91.03%
CYP2C9 inhibition - 0.9539 95.39%
CYP2C19 inhibition - 0.9344 93.44%
CYP2D6 inhibition - 0.8996 89.96%
CYP1A2 inhibition - 0.9531 95.31%
CYP2C8 inhibition - 0.8906 89.06%
CYP inhibitory promiscuity - 0.9448 94.48%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.7078 70.78%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9152 91.52%
Skin irritation - 0.7854 78.54%
Skin corrosion - 0.9549 95.49%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4872 48.72%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8915 89.15%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.5292 52.92%
Acute Oral Toxicity (c) III 0.6672 66.72%
Estrogen receptor binding + 0.6776 67.76%
Androgen receptor binding + 0.5395 53.95%
Thyroid receptor binding - 0.6088 60.88%
Glucocorticoid receptor binding - 0.5171 51.71%
Aromatase binding - 0.5184 51.84%
PPAR gamma + 0.5430 54.30%
Honey bee toxicity - 0.8670 86.70%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity + 0.5610 56.10%
Fish aquatic toxicity - 0.4821 48.21%

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
CHEMBL2581 P07339 Cathepsin D 98.65% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.33% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.97% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.49% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 94.41% 83.82%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 93.56% 90.24%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.79% 92.86%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.38% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.20% 91.11%
CHEMBL5255 O00206 Toll-like receptor 4 91.81% 92.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.67% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 91.59% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.75% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.42% 95.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.86% 97.21%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.71% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.50% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.24% 94.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.55% 96.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.30% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.22% 91.24%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 84.08% 95.64%
CHEMBL2514 O95665 Neurotensin receptor 2 82.03% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.86% 96.90%
CHEMBL256 P0DMS8 Adenosine A3 receptor 81.46% 95.93%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.25% 89.50%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 80.88% 87.67%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.72% 91.81%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.18% 80.33%

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 139589834
LOTUS LTS0038677
wikiData Q105115101