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Topostin B-553

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 5ad0c7a3-97a7-4b92-9d3d-d7e00c31e943
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids
IUPAC Name 2-[[(3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H63NO5/c1-4-5-6-7-8-9-10-13-16-19-22-25-30(27-31(35)34-28-32(36)37)39-33(38)26-23-20-17-14-11-12-15-18-21-24-29(2)3/h29-30H,4-28H2,1-3H3,(H,34,35)(H,36,37)/t30-/m1/s1
InChI Key HGZNYJPHHPDUFK-SSEXGKCCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H63NO5
Molecular Weight 553.90 g/mol
Exact Mass 553.47062411 g/mol
Topological Polar Surface Area (TPSA) 92.70 Ų
XlogP 12.20
Atomic LogP (AlogP) 9.14
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 29

Synonyms

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2-[[(3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid
2-(((3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl)amino)acetic acid
RefChem:190418
SCHEMBL29885362
CHEBI:200188

2D Structure

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2D Structure of Topostin B-553

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8017 80.17%
Caco-2 - 0.7615 76.15%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8470 84.70%
OATP2B1 inhibitior + 0.5743 57.43%
OATP1B1 inhibitior + 0.9123 91.23%
OATP1B3 inhibitior + 0.9285 92.85%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7309 73.09%
P-glycoprotein inhibitior + 0.5857 58.57%
P-glycoprotein substrate - 0.6064 60.64%
CYP3A4 substrate + 0.5241 52.41%
CYP2C9 substrate + 0.6406 64.06%
CYP2D6 substrate - 0.8856 88.56%
CYP3A4 inhibition - 0.8117 81.17%
CYP2C9 inhibition - 0.8455 84.55%
CYP2C19 inhibition - 0.8604 86.04%
CYP2D6 inhibition - 0.8562 85.62%
CYP1A2 inhibition - 0.8791 87.91%
CYP2C8 inhibition - 0.8225 82.25%
CYP inhibitory promiscuity - 0.8932 89.32%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.6805 68.05%
Eye corrosion - 0.9789 97.89%
Eye irritation - 0.6466 64.66%
Skin irritation - 0.8826 88.26%
Skin corrosion - 0.9794 97.94%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5521 55.21%
Micronuclear - 0.5200 52.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.9068 90.68%
Respiratory toxicity - 0.7556 75.56%
Reproductive toxicity - 0.9556 95.56%
Mitochondrial toxicity - 0.8625 86.25%
Nephrotoxicity + 0.4561 45.61%
Acute Oral Toxicity (c) III 0.5589 55.89%
Estrogen receptor binding + 0.5603 56.03%
Androgen receptor binding - 0.7151 71.51%
Thyroid receptor binding - 0.5756 57.56%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding - 0.5060 50.60%
PPAR gamma + 0.5468 54.68%
Honey bee toxicity - 0.9578 95.78%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity + 0.6860 68.60%
Fish aquatic toxicity + 0.7059 70.59%

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
CHEMBL230 P35354 Cyclooxygenase-2 98.95% 89.63%
CHEMBL2581 P07339 Cathepsin D 98.91% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.95% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.42% 97.29%
CHEMBL221 P23219 Cyclooxygenase-1 94.81% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.97% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 90.78% 92.50%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.19% 92.08%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.03% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.92% 97.21%
CHEMBL299 P17252 Protein kinase C alpha 89.21% 98.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.95% 96.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.75% 96.47%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.65% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.01% 96.95%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 85.79% 96.67%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.68% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.58% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.23% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 83.66% 91.19%
CHEMBL1781 P11387 DNA topoisomerase I 82.47% 97.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.27% 94.33%
CHEMBL3776 Q14790 Caspase-8 82.23% 97.06%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.93% 96.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.77% 92.86%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.54% 94.66%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.30% 96.25%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 80.88% 89.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.56% 99.23%

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 10347618
LOTUS LTS0155509
wikiData Q75069605