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Deinococcucin D

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 d53b8e1e-7d3f-4882-ad5e-374065845e81
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-[(Z)-heptadec-9-enyl]-2-hydroxypropanamide
SMILES (Canonical) CCCCCCCC=CCCCCCCCCNC(=O)C(COC1C(C(C(C(O1)CO)O)O)NC(=O)C)O
SMILES (Isomeric) CCCCCCC/C=C\CCCCCCCCNC(=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/C28H52N2O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-27(36)22(33)20-37-28-24(30-21(2)32)26(35)25(34)23(19-31)38-28/h9-10,22-26,28,31,33-35H,3-8,11-20H2,1-2H3,(H,29,36)(H,30,32)/b10-9-/t22-,23-,24-,25-,26-,28+/m1/s1
InChI Key ZDCYNELOZAGMDN-ZLMYTBRYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H52N2O8
Molecular Weight 544.70 g/mol
Exact Mass 544.37236662 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 2.07
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 21

Synonyms

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CHEMBL4171357

2D Structure

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2D Structure of Deinococcucin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8491 84.91%
Caco-2 - 0.8546 85.46%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7621 76.21%
OATP2B1 inhibitior - 0.5632 56.32%
OATP1B1 inhibitior + 0.7137 71.37%
OATP1B3 inhibitior + 0.9223 92.23%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.6001 60.01%
P-glycoprotein inhibitior + 0.6133 61.33%
P-glycoprotein substrate + 0.5219 52.19%
CYP3A4 substrate + 0.6446 64.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8690 86.90%
CYP3A4 inhibition - 0.8536 85.36%
CYP2C9 inhibition - 0.9487 94.87%
CYP2C19 inhibition - 0.9262 92.62%
CYP2D6 inhibition - 0.8961 89.61%
CYP1A2 inhibition - 0.9468 94.68%
CYP2C8 inhibition - 0.8058 80.58%
CYP inhibitory promiscuity - 0.9402 94.02%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6943 69.43%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9273 92.73%
Skin irritation - 0.7621 76.21%
Skin corrosion - 0.9498 94.98%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6746 67.46%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.8814 88.14%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6153 61.53%
Acute Oral Toxicity (c) III 0.6681 66.81%
Estrogen receptor binding + 0.7084 70.84%
Androgen receptor binding + 0.5538 55.38%
Thyroid receptor binding - 0.5963 59.63%
Glucocorticoid receptor binding - 0.4937 49.37%
Aromatase binding - 0.5389 53.89%
PPAR gamma + 0.5841 58.41%
Honey bee toxicity - 0.8456 84.56%
Biodegradation + 0.5250 52.50%
Crustacea aquatic toxicity + 0.6210 62.10%
Fish aquatic toxicity + 0.7030 70.30%

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 98.80% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.57% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 98.10% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.68% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.22% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 92.82% 94.73%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.78% 92.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.67% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 92.23% 92.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.28% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.79% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.35% 97.21%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.34% 89.34%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 88.17% 95.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.95% 96.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.47% 94.33%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 86.65% 90.24%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.50% 95.89%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 85.89% 87.67%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.84% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.84% 89.50%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.69% 92.08%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.56% 91.24%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.22% 97.25%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.98% 96.90%
CHEMBL2514 O95665 Neurotensin receptor 2 82.20% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.08% 94.45%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.93% 91.81%
CHEMBL256 P0DMS8 Adenosine A3 receptor 80.50% 95.93%

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 139589837
LOTUS LTS0210326
wikiData Q105372074