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Siolipin 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 88ad6120-eb59-41db-b1df-5b79abf24c11
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H76N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-43-38(42)36(32-29-30-34-39)40-37(41)33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35,39H2,1-2H3,(H,40,41)
InChI Key YOVHTGWNFVRJTG-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C38H76N2O3
Molecular Weight 609.00 g/mol
Exact Mass 608.58559429 g/mol
Topological Polar Surface Area (TPSA) 81.40 Ų
XlogP 14.70
Atomic LogP (AlogP) 11.11
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 35

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Siolipin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9566 95.66%
Caco-2 - 0.8008 80.08%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6011 60.11%
OATP2B1 inhibitior - 0.8546 85.46%
OATP1B1 inhibitior + 0.9419 94.19%
OATP1B3 inhibitior + 0.9414 94.14%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.4717 47.17%
P-glycoprotein inhibitior + 0.6226 62.26%
P-glycoprotein substrate - 0.5869 58.69%
CYP3A4 substrate + 0.5059 50.59%
CYP2C9 substrate - 0.8297 82.97%
CYP2D6 substrate - 0.7744 77.44%
CYP3A4 inhibition - 0.8583 85.83%
CYP2C9 inhibition - 0.9325 93.25%
CYP2C19 inhibition - 0.8169 81.69%
CYP2D6 inhibition - 0.8664 86.64%
CYP1A2 inhibition - 0.6913 69.13%
CYP2C8 inhibition - 0.8639 86.39%
CYP inhibitory promiscuity - 0.8506 85.06%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6253 62.53%
Eye corrosion - 0.9339 93.39%
Eye irritation - 0.6364 63.64%
Skin irritation - 0.8579 85.79%
Skin corrosion - 0.9619 96.19%
Ames mutagenesis - 0.9100 91.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5941 59.41%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.5576 55.76%
skin sensitisation - 0.9129 91.29%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity - 0.7131 71.31%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity + 0.6627 66.27%
Acute Oral Toxicity (c) III 0.7483 74.83%
Estrogen receptor binding + 0.6837 68.37%
Androgen receptor binding - 0.5833 58.33%
Thyroid receptor binding - 0.5121 51.21%
Glucocorticoid receptor binding + 0.5523 55.23%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.6357 63.57%
Honey bee toxicity - 0.9669 96.69%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.7145 71.45%
Fish aquatic toxicity + 0.7131 71.31%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 99.24% 99.17%
CHEMBL230 P35354 Cyclooxygenase-2 96.68% 89.63%
CHEMBL2885 P07451 Carbonic anhydrase III 96.46% 87.45%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.42% 97.29%
CHEMBL2581 P07339 Cathepsin D 96.05% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 95.56% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.06% 96.09%
CHEMBL2973 O75116 Rho-associated protein kinase 2 93.77% 96.73%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 93.33% 96.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.37% 97.21%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.98% 92.08%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.70% 95.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.97% 90.71%
CHEMBL299 P17252 Protein kinase C alpha 88.56% 98.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.01% 94.45%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.77% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.10% 96.95%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 87.08% 80.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.74% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.63% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 85.22% 90.17%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 85.14% 92.29%
CHEMBL4581 P52732 Kinesin-like protein 1 85.01% 93.18%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.64% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 83.47% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.35% 96.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.60% 92.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.34% 96.47%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.19% 96.90%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.13% 98.33%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 82.03% 85.94%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.84% 94.33%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 81.43% 96.28%
CHEMBL3891 P07384 Calpain 1 81.01% 93.04%
CHEMBL3018 Q9Y5Y6 Matriptase 80.37% 98.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.11% 89.50%

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 139584800
LOTUS LTS0041327
wikiData Q77376067