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Periconin B

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 365c3483-0cc7-428a-bcca-df03eab72773
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name 4-[[6-(aminomethyl)-2-oxopiperidin-3-yl]amino]-3-[[3-[carboxy(chloro)methyl]-2-chloro-2-(1-chloro-3-hydroxybutyl)cyclopropanecarbonyl]amino]-4-oxobutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H29Cl3N4O8/c1-7(28)4-11(21)20(23)13(15(22)19(34)35)14(20)18(33)27-10(5-12(29)30)17(32)26-9-3-2-8(6-24)25-16(9)31/h7-11,13-15,28H,2-6,24H2,1H3,(H,25,31)(H,26,32)(H,27,33)(H,29,30)(H,34,35)
InChI Key NDEFDECCUYZWKD-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H29Cl3N4O8
Molecular Weight 559.80 g/mol
Exact Mass 558.105097 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP -3.40
Atomic LogP (AlogP) -1.04
H-Bond Acceptor 7
H-Bond Donor 7
Rotatable Bonds 12

Synonyms

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145569-96-6
DTXSID10932641
4-[[6-(aminomethyl)-2-oxopiperidin-3-yl]amino]-3-[[3-[carboxy(chloro)methyl]-2-chloro-2-(1-chloro-3-hydroxybutyl)cyclopropanecarbonyl]amino]-4-oxobutanoic acid
4-{[6-(Aminomethyl)-2-hydroxy-3,4,5,6-tetrahydropyridin-3-yl]imino}-3-{[{3-[carboxy(chloro)methyl]-2-chloro-2-(1-chloro-3-hydroxybutyl)cyclopropyl}(hydroxy)methylidene]amino}-4-hydroxybutanoic acid
Cyclopropaneacetic acid, 3-(((2-((6-(aminomethyl)-2-oxo-3-piperidinyl)amino)-1-(carboxymethyl)-2-oxoethyl)amino)carbonyl)-alpha,2-dichloro-2-(1-chloro-3-hydroxybutyl)-

2D Structure

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2D Structure of Periconin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6214 62.14%
Caco-2 - 0.8907 89.07%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6048 60.48%
OATP2B1 inhibitior - 0.5668 56.68%
OATP1B1 inhibitior + 0.8877 88.77%
OATP1B3 inhibitior + 0.9427 94.27%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.8566 85.66%
P-glycoprotein inhibitior - 0.5207 52.07%
P-glycoprotein substrate + 0.7345 73.45%
CYP3A4 substrate + 0.6592 65.92%
CYP2C9 substrate - 0.7929 79.29%
CYP2D6 substrate - 0.8052 80.52%
CYP3A4 inhibition - 0.9635 96.35%
CYP2C9 inhibition - 0.8819 88.19%
CYP2C19 inhibition - 0.7652 76.52%
CYP2D6 inhibition - 0.8811 88.11%
CYP1A2 inhibition - 0.8625 86.25%
CYP2C8 inhibition - 0.6075 60.75%
CYP inhibitory promiscuity - 0.9370 93.70%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.5751 57.51%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9519 95.19%
Skin irritation - 0.7549 75.49%
Skin corrosion - 0.9234 92.34%
Ames mutagenesis - 0.5128 51.28%
Human Ether-a-go-go-Related Gene inhibition - 0.4816 48.16%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8480 84.80%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6100 61.00%
Acute Oral Toxicity (c) III 0.6051 60.51%
Estrogen receptor binding + 0.6291 62.91%
Androgen receptor binding + 0.6659 66.59%
Thyroid receptor binding + 0.5687 56.87%
Glucocorticoid receptor binding + 0.7349 73.49%
Aromatase binding + 0.6479 64.79%
PPAR gamma + 0.6315 63.15%
Honey bee toxicity - 0.8278 82.78%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity - 0.7704 77.04%

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
CHEMBL221 P23219 Cyclooxygenase-1 98.94% 90.17%
CHEMBL2581 P07339 Cathepsin D 98.50% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.47% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.24% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.75% 96.38%
CHEMBL4040 P28482 MAP kinase ERK2 94.41% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.34% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.66% 90.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.48% 96.47%
CHEMBL3776 Q14790 Caspase-8 91.42% 97.06%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.15% 97.09%
CHEMBL3468 P55210 Caspase-7 90.32% 95.68%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 90.14% 98.33%
CHEMBL226 P30542 Adenosine A1 receptor 90.08% 95.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.41% 93.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.40% 93.03%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.84% 98.05%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 88.80% 95.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.78% 89.34%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 87.57% 98.24%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 87.25% 88.42%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.01% 85.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.99% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.44% 93.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.09% 95.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.99% 97.25%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.49% 96.90%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 84.15% 97.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.09% 95.56%
CHEMBL3384 Q16512 Protein kinase N1 84.07% 80.71%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.02% 88.56%
CHEMBL5028 O14672 ADAM10 83.54% 97.50%
CHEMBL299 P17252 Protein kinase C alpha 83.06% 98.03%
CHEMBL259 P32245 Melanocortin receptor 4 82.89% 95.38%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.56% 95.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.54% 90.71%
CHEMBL4208 P20618 Proteasome component C5 82.12% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.88% 91.19%
CHEMBL236 P41143 Delta opioid receptor 81.86% 99.35%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 81.77% 97.86%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.18% 89.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.49% 97.64%

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 132731
LOTUS LTS0017200
wikiData Q82908360