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N-[9-methyl-9-(trimethylsilylmethoxy)-1,3,4,5,8-pentakis(trimethylsilyloxy)octadecan-2-yl]acetamide

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 3d8b1913-3c16-401f-b502-35842246ad25
Taxonomy Organometallic compounds > Organometalloid compounds > Organosilicon compounds > Organoheterosilanes > Trialkylheterosilanes
IUPAC Name N-[9-methyl-9-(trimethylsilylmethoxy)-1,3,4,5,8-pentakis(trimethylsilyloxy)octadecan-2-yl]acetamide
SMILES (Canonical) CCCCCCCCCC(C)(C(CCC(C(C(C(CO[Si](C)(C)C)NC(=O)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC[Si](C)(C)C
SMILES (Isomeric) CCCCCCCCCC(C)(C(CCC(C(C(C(CO[Si](C)(C)C)NC(=O)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC[Si](C)(C)C
InChI InChI=1S/C40H93NO7Si6/c1-22-23-24-25-26-27-28-31-40(3,43-33-49(4,5)6)37(46-52(13,14)15)30-29-36(45-51(10,11)12)39(48-54(19,20)21)38(47-53(16,17)18)35(41-34(2)42)32-44-50(7,8)9/h35-39H,22-33H2,1-21H3,(H,41,42)
InChI Key SOTYPNYMOXVXKT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H93NO7Si6
Molecular Weight 868.70 g/mol
Exact Mass 867.55676351 g/mol
Topological Polar Surface Area (TPSA) 84.50 Ų
XlogP 0.00
Atomic LogP (AlogP) 11.80
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[9-methyl-9-(trimethylsilylmethoxy)-1,3,4,5,8-pentakis(trimethylsilyloxy)octadecan-2-yl]acetamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8640 86.40%
Caco-2 - 0.8151 81.51%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5359 53.59%
OATP2B1 inhibitior - 0.5705 57.05%
OATP1B1 inhibitior + 0.9028 90.28%
OATP1B3 inhibitior + 0.9371 93.71%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.8746 87.46%
P-glycoprotein inhibitior + 0.7374 73.74%
P-glycoprotein substrate + 0.7247 72.47%
CYP3A4 substrate + 0.6593 65.93%
CYP2C9 substrate - 0.6017 60.17%
CYP2D6 substrate - 0.8466 84.66%
CYP3A4 inhibition - 0.7898 78.98%
CYP2C9 inhibition - 0.8384 83.84%
CYP2C19 inhibition - 0.6839 68.39%
CYP2D6 inhibition - 0.8942 89.42%
CYP1A2 inhibition - 0.7779 77.79%
CYP2C8 inhibition + 0.4601 46.01%
CYP inhibitory promiscuity - 0.9156 91.56%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6100 61.00%
Carcinogenicity (trinary) Non-required 0.5859 58.59%
Eye corrosion - 0.9440 94.40%
Eye irritation - 0.9008 90.08%
Skin irritation - 0.8108 81.08%
Skin corrosion - 0.9419 94.19%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3631 36.31%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.5695 56.95%
skin sensitisation - 0.8024 80.24%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity - 0.6667 66.67%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.8895 88.95%
Acute Oral Toxicity (c) III 0.5375 53.75%
Estrogen receptor binding + 0.7517 75.17%
Androgen receptor binding + 0.6224 62.24%
Thyroid receptor binding + 0.5472 54.72%
Glucocorticoid receptor binding + 0.6485 64.85%
Aromatase binding + 0.6511 65.11%
PPAR gamma + 0.5770 57.70%
Honey bee toxicity - 0.8449 84.49%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6263 62.63%
Fish aquatic toxicity - 0.6497 64.97%

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 98.87% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.56% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.65% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.45% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 93.62% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.80% 93.56%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 90.65% 92.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.42% 92.86%
CHEMBL230 P35354 Cyclooxygenase-2 89.97% 89.63%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.77% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.60% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.24% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.92% 94.45%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 86.41% 91.81%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.94% 95.17%
CHEMBL4040 P28482 MAP kinase ERK2 84.79% 83.82%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.29% 96.90%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.71% 94.33%
CHEMBL2996 Q05655 Protein kinase C delta 83.52% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.62% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 82.42% 90.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 82.24% 92.08%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.11% 89.34%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.09% 100.00%
CHEMBL5028 O14672 ADAM10 80.47% 97.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162870108
LOTUS LTS0074758
wikiData Q105257199