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Belactosin C

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 68334fe0-544b-493a-8603-ee233e5a3147
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carbonyl]amino]pentanoic acid
SMILES (Canonical) CCC(C)C1C(OC1=O)C(=O)NCCCC(C(=O)O)NC(=O)C(C)N
SMILES (Isomeric) CC[C@H](C)[C@H]1[C@@H](OC1=O)C(=O)NCCC[C@@H](C(=O)O)NC(=O)[C@H](C)N
InChI InChI=1S/C16H27N3O6/c1-4-8(2)11-12(25-16(11)24)14(21)18-7-5-6-10(15(22)23)19-13(20)9(3)17/h8-12H,4-7,17H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t8-,9-,10-,11-,12+/m0/s1
InChI Key ZFCGPWGFGUDLHO-UHFZAUJKSA-N
Popularity 13 references in papers

Physical and Chemical Properties

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Molecular Formula C16H27N3O6
Molecular Weight 357.40 g/mol
Exact Mass 357.18998559 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP -2.00
Atomic LogP (AlogP) -0.61
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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(2S)-2-(((2S)-2-aminopropanoyl)amino)-5-(((2R,3S)-3-((2S)-butan-2-yl)-4-oxooxetane-2-carbonyl)amino)pentanoic acid
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carbonyl]amino]pentanoic acid
RefChem:116913
SCHEMBL3448978
orb3024236
CHEMBL1783833
CHEBI:215573
TN10685
189871-55-4

2D Structure

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2D Structure of Belactosin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5927 59.27%
Caco-2 - 0.8498 84.98%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4455 44.55%
OATP2B1 inhibitior - 0.8560 85.60%
OATP1B1 inhibitior + 0.8926 89.26%
OATP1B3 inhibitior + 0.9376 93.76%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9493 94.93%
P-glycoprotein inhibitior - 0.7126 71.26%
P-glycoprotein substrate + 0.6456 64.56%
CYP3A4 substrate + 0.5311 53.11%
CYP2C9 substrate - 0.7953 79.53%
CYP2D6 substrate - 0.8262 82.62%
CYP3A4 inhibition - 0.8486 84.86%
CYP2C9 inhibition - 0.8897 88.97%
CYP2C19 inhibition - 0.8451 84.51%
CYP2D6 inhibition - 0.9211 92.11%
CYP1A2 inhibition - 0.8976 89.76%
CYP2C8 inhibition - 0.9406 94.06%
CYP inhibitory promiscuity - 0.9940 99.40%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6101 61.01%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.9857 98.57%
Skin irritation - 0.7719 77.19%
Skin corrosion - 0.9205 92.05%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6844 68.44%
Micronuclear + 0.6300 63.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8786 87.86%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.5863 58.63%
Acute Oral Toxicity (c) III 0.6194 61.94%
Estrogen receptor binding + 0.6542 65.42%
Androgen receptor binding + 0.5497 54.97%
Thyroid receptor binding + 0.6881 68.81%
Glucocorticoid receptor binding - 0.6320 63.20%
Aromatase binding - 0.5344 53.44%
PPAR gamma - 0.5778 57.78%
Honey bee toxicity - 0.9208 92.08%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.8200 82.00%
Fish aquatic toxicity - 0.8577 85.77%

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
CHEMBL4040 P28482 MAP kinase ERK2 98.77% 83.82%
CHEMBL2581 P07339 Cathepsin D 97.74% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.76% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.87% 96.09%
CHEMBL2514 O95665 Neurotensin receptor 2 93.69% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.57% 98.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.06% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.37% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.20% 96.47%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.38% 95.58%
CHEMBL3776 Q14790 Caspase-8 88.73% 97.06%
CHEMBL4198 P98170 Inhibitor of apoptosis protein 3 87.73% 97.79%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.22% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.90% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.65% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.52% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 84.35% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.20% 97.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.80% 97.29%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.18% 99.23%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.58% 83.10%
CHEMBL236 P41143 Delta opioid receptor 81.42% 99.35%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.64% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.52% 94.45%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.33% 95.00%
CHEMBL5028 O14672 ADAM10 80.23% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.09% 91.19%

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 10666031
LOTUS LTS0001671
wikiData Q77498390