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(-)-Lipstatin

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 3c39c0ba-a878-479b-8656-c4193f5c2ff2
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives
IUPAC Name 1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl 2-formamido-4-methylpentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H49NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h12-13,15-16,22-27H,5-11,14,17-21H2,1-4H3,(H,30,31)
InChI Key OQMAKWGYQLJJIA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H49NO5
Molecular Weight 491.70 g/mol
Exact Mass 491.36107366 g/mol
Topological Polar Surface Area (TPSA) 81.70 Ų
XlogP 8.70
Atomic LogP (AlogP) 6.43
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (-)-Lipstatin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9771 97.71%
Caco-2 - 0.7492 74.92%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5257 52.57%
OATP2B1 inhibitior - 0.8628 86.28%
OATP1B1 inhibitior + 0.8159 81.59%
OATP1B3 inhibitior + 0.9234 92.34%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.7178 71.78%
BSEP inhibitior + 0.8236 82.36%
P-glycoprotein inhibitior + 0.7268 72.68%
P-glycoprotein substrate + 0.5550 55.50%
CYP3A4 substrate + 0.6678 66.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8774 87.74%
CYP3A4 inhibition - 0.7199 71.99%
CYP2C9 inhibition - 0.8307 83.07%
CYP2C19 inhibition - 0.7045 70.45%
CYP2D6 inhibition - 0.8812 88.12%
CYP1A2 inhibition - 0.8342 83.42%
CYP2C8 inhibition + 0.4882 48.82%
CYP inhibitory promiscuity - 0.8650 86.50%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8643 86.43%
Carcinogenicity (trinary) Non-required 0.6053 60.53%
Eye corrosion - 0.9787 97.87%
Eye irritation - 0.9364 93.64%
Skin irritation - 0.7316 73.16%
Skin corrosion - 0.9312 93.12%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6630 66.30%
Micronuclear - 0.5800 58.00%
Hepatotoxicity + 0.5159 51.59%
skin sensitisation - 0.8550 85.50%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity - 0.6222 62.22%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.6816 68.16%
Acute Oral Toxicity (c) III 0.6418 64.18%
Estrogen receptor binding + 0.6237 62.37%
Androgen receptor binding + 0.6257 62.57%
Thyroid receptor binding - 0.5275 52.75%
Glucocorticoid receptor binding + 0.7247 72.47%
Aromatase binding - 0.5946 59.46%
PPAR gamma - 0.5464 54.64%
Honey bee toxicity - 0.8408 84.08%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.7775 77.75%
Fish aquatic toxicity + 0.9385 93.85%

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 99.76% 89.63%
CHEMBL2581 P07339 Cathepsin D 98.25% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.03% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.82% 96.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 94.34% 85.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.21% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.35% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.81% 94.45%
CHEMBL3891 P07384 Calpain 1 90.54% 93.04%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.08% 97.29%
CHEMBL239 Q07869 Peroxisome proliferator-activated receptor alpha 89.80% 90.75%
CHEMBL299 P17252 Protein kinase C alpha 89.62% 98.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.73% 95.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.59% 94.80%
CHEMBL3837 P07711 Cathepsin L 87.08% 96.61%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.87% 96.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 85.50% 92.32%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.37% 91.81%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.54% 94.33%
CHEMBL3401 O75469 Pregnane X receptor 84.35% 94.73%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.92% 90.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.92% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.82% 96.90%
CHEMBL5255 O00206 Toll-like receptor 4 82.63% 92.50%
CHEMBL221 P23219 Cyclooxygenase-1 82.40% 90.17%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.09% 95.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 82.07% 92.08%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.98% 92.86%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.90% 95.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.67% 92.88%
CHEMBL2514 O95665 Neurotensin receptor 2 81.12% 100.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.88% 96.37%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.82% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.73% 99.23%
CHEMBL2996 Q05655 Protein kinase C delta 80.44% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.33% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.11% 97.14%

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 73852102
LOTUS LTS0011347
wikiData Q104193627