PlantaeDB Logo
Login Sign-up

Argadin

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 ad2f09e2-e66e-48e5-ab4d-b79b26c7321a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 4-[(1S,4R,10S,13S,16S,18R)-10-[3-[[acetamido(amino)methylidene]amino]propyl]-18-hydroxy-16-(1H-imidazol-5-ylmethyl)-3,9,12,15,20-pentaoxo-2,8,11,14,17-pentazatricyclo[15.2.1.04,8]icosan-13-yl]butanoic acid
SMILES (Canonical) CC(=O)NC(=NCCCC1C(=O)N2CCCC2C(=O)NC3CC(N(C3=O)C(C(=O)NC(C(=O)N1)CCCC(=O)O)CC4=CN=CN4)O)N
SMILES (Isomeric) CC(=O)NC(=NCCC[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@H]3C[C@H](N(C3=O)[C@H](C(=O)N[C@H](C(=O)N1)CCCC(=O)O)CC4=CN=CN4)O)N
InChI InChI=1S/C29H42N10O9/c1-15(40)34-29(30)32-9-3-6-18-27(47)38-10-4-7-20(38)25(45)37-19-12-22(41)39(28(19)48)21(11-16-13-31-14-33-16)26(46)35-17(24(44)36-18)5-2-8-23(42)43/h13-14,17-22,41H,2-12H2,1H3,(H,31,33)(H,35,46)(H,36,44)(H,37,45)(H,42,43)(H3,30,32,34,40)/t17-,18-,19-,20+,21-,22+/m0/s1
InChI Key FOZYKTUSOWWQGR-KNPYFFGGSA-N
Popularity 19 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H42N10O9
Molecular Weight 674.70 g/mol
Exact Mass 674.31362296 g/mol
Topological Polar Surface Area (TPSA) 282.00 Ų
XlogP -2.40
Atomic LogP (AlogP) -3.18
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 10

Synonyms

Top
289665-92-5
CHEMBL445236
FO 7314
1waw
1w9u
SCHEMBL141316
BDBM10854
DTXSID40332296
BDBM50089857
DB04350
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Argadin

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5181 51.81%
Caco-2 - 0.8888 88.88%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5591 55.91%
OATP2B1 inhibitior - 0.7187 71.87%
OATP1B1 inhibitior + 0.8332 83.32%
OATP1B3 inhibitior + 0.9398 93.98%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.5925 59.25%
P-glycoprotein inhibitior + 0.6984 69.84%
P-glycoprotein substrate + 0.8507 85.07%
CYP3A4 substrate + 0.7022 70.22%
CYP2C9 substrate - 0.8041 80.41%
CYP2D6 substrate - 0.8608 86.08%
CYP3A4 inhibition - 0.9798 97.98%
CYP2C9 inhibition - 0.9416 94.16%
CYP2C19 inhibition - 0.9261 92.61%
CYP2D6 inhibition - 0.9312 93.12%
CYP1A2 inhibition - 0.8898 88.98%
CYP2C8 inhibition + 0.6957 69.57%
CYP inhibitory promiscuity - 0.9967 99.67%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5918 59.18%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9234 92.34%
Skin irritation - 0.7549 75.49%
Skin corrosion - 0.9330 93.30%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6820 68.20%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8504 85.04%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.4852 48.52%
Acute Oral Toxicity (c) III 0.5552 55.52%
Estrogen receptor binding + 0.7264 72.64%
Androgen receptor binding + 0.5695 56.95%
Thyroid receptor binding + 0.5382 53.82%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.6224 62.24%
PPAR gamma + 0.6452 64.52%
Honey bee toxicity - 0.7987 79.87%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity - 0.6700 67.00%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.65% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.03% 85.14%
CHEMBL2581 P07339 Cathepsin D 98.28% 98.95%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.85% 97.64%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 96.68% 93.03%
CHEMBL4040 P28482 MAP kinase ERK2 96.17% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.77% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.83% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.47% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.87% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 91.05% 98.59%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.45% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.43% 99.23%
CHEMBL217 P14416 Dopamine D2 receptor 88.87% 95.62%
CHEMBL1902 P62942 FK506-binding protein 1A 87.75% 97.05%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.63% 96.90%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.78% 92.88%
CHEMBL2443 P49862 Kallikrein 7 85.83% 94.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.61% 82.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.03% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.93% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.72% 95.50%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.69% 95.56%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.45% 94.00%
CHEMBL4330 Q9NS75 Cysteinyl leukotriene receptor 2 83.87% 98.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.46% 91.03%
CHEMBL3038469 P24941 CDK2/Cyclin A 82.83% 91.38%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.49% 93.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.29% 91.24%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 81.17% 95.27%
CHEMBL5028 O14672 ADAM10 81.12% 97.50%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 80.46% 88.42%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.42% 97.53%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.40% 86.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.13% 90.08%

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 449123
LOTUS LTS0089823
wikiData Q654611