PlantaeDB Logo
Login Sign-up

Peritoxin 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

Top
Internal ID dadbb21a-e327-49fa-ba39-8402aa8a3d3f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name 4-[(6-amino-4-hydroxy-2-oxoazepan-3-yl)amino]-3-[[3-[carboxy(chloro)methyl]-2-chloro-2-(1-chlorobutyl)cyclopropanecarbonyl]amino]-4-oxobutanoic acid
SMILES (Canonical) CCCC(C1(C(C1C(=O)NC(CC(=O)O)C(=O)NC2C(CC(CNC2=O)N)O)C(C(=O)O)Cl)Cl)Cl
SMILES (Isomeric) CCCC(C1(C(C1C(=O)NC(CC(=O)O)C(=O)NC2C(CC(CNC2=O)N)O)C(C(=O)O)Cl)Cl)Cl
InChI InChI=1S/C20H29Cl3N4O8/c1-2-3-10(21)20(23)12(14(22)19(34)35)13(20)17(32)26-8(5-11(29)30)16(31)27-15-9(28)4-7(24)6-25-18(15)33/h7-10,12-15,28H,2-6,24H2,1H3,(H,25,33)(H,26,32)(H,27,31)(H,29,30)(H,34,35)
InChI Key RSMNHRRWERNDLZ-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C20H29Cl3N4O8
Molecular Weight 559.80 g/mol
Exact Mass 558.105097 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP -3.20
Atomic LogP (AlogP) -1.04
H-Bond Acceptor 7
H-Bond Donor 7
Rotatable Bonds 11

Synonyms

Top
145585-99-5
Cyclopropaneacetic acid, 3-(((2-((6-aminohexahydro-4-hydroxy-2-oxo-1H-azepin-3-yl)amino)-1-(carboxymethyl)-2-oxoethyl)amino)carbonyl)-alpha,2-dichloro-2-(1-chloro-3-hydroxybutyl)-
DTXSID50932645
4-[(3-Amino-5,7-dihydroxy-3,4,5,6-tetrahydro-2H-azepin-6-yl)imino]-3-{[{3-[carboxy(chloro)methyl]-2-chloro-2-(1-chlorobutyl)cyclopropyl}(hydroxy)methylidene]amino}-4-hydroxybutanoic acid
4-[(6-amino-4-hydroxy-2-oxoazepan-3-yl)amino]-3-[[3-[carboxy(chloro)methyl]-2-chloro-2-(1-chlorobutyl)cyclopropanecarbonyl]amino]-4-oxobutanoic acid

2D Structure

Top
2D Structure of Peritoxin B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5651 56.51%
Caco-2 - 0.8797 87.97%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.4186 41.86%
OATP2B1 inhibitior - 0.5639 56.39%
OATP1B1 inhibitior + 0.8788 87.88%
OATP1B3 inhibitior + 0.9374 93.74%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9089 90.89%
P-glycoprotein inhibitior - 0.5448 54.48%
P-glycoprotein substrate + 0.7594 75.94%
CYP3A4 substrate + 0.6704 67.04%
CYP2C9 substrate - 0.7929 79.29%
CYP2D6 substrate - 0.8052 80.52%
CYP3A4 inhibition - 0.8997 89.97%
CYP2C9 inhibition - 0.8571 85.71%
CYP2C19 inhibition - 0.7366 73.66%
CYP2D6 inhibition - 0.8702 87.02%
CYP1A2 inhibition - 0.8093 80.93%
CYP2C8 inhibition - 0.5876 58.76%
CYP inhibitory promiscuity - 0.9440 94.40%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.6600 66.00%
Carcinogenicity (trinary) Non-required 0.5867 58.67%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.9478 94.78%
Skin irritation - 0.7644 76.44%
Skin corrosion - 0.9187 91.87%
Ames mutagenesis + 0.5022 50.22%
Human Ether-a-go-go-Related Gene inhibition - 0.4545 45.45%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.5521 55.21%
skin sensitisation - 0.8440 84.40%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.5936 59.36%
Estrogen receptor binding + 0.6590 65.90%
Androgen receptor binding + 0.5931 59.31%
Thyroid receptor binding + 0.6160 61.60%
Glucocorticoid receptor binding + 0.7115 71.15%
Aromatase binding + 0.6689 66.89%
PPAR gamma + 0.5785 57.85%
Honey bee toxicity - 0.7532 75.32%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity - 0.8089 80.89%

Targets

Top

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 99.87% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.33% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 98.39% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.26% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.54% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.73% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.24% 94.45%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 94.32% 89.34%
CHEMBL255 P29275 Adenosine A2b receptor 92.47% 98.59%
CHEMBL3776 Q14790 Caspase-8 92.46% 97.06%
CHEMBL236 P41143 Delta opioid receptor 92.43% 99.35%
CHEMBL299 P17252 Protein kinase C alpha 91.40% 98.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.86% 93.56%
CHEMBL226 P30542 Adenosine A1 receptor 88.72% 95.93%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.02% 96.90%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.79% 96.38%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.47% 89.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.30% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.99% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.70% 98.33%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.36% 98.05%
CHEMBL259 P32245 Melanocortin receptor 4 84.25% 95.38%
CHEMBL4801 P29466 Caspase-1 83.87% 96.85%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.87% 97.64%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.67% 93.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.22% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 82.45% 91.19%
CHEMBL2996 Q05655 Protein kinase C delta 82.43% 97.79%
CHEMBL2514 O95665 Neurotensin receptor 2 82.40% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.93% 97.25%

Plants that contains it

Top
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

Top
PubChem 122791
LOTUS LTS0027360
wikiData Q82908366