PlantaeDB Logo
Login Sign-up

Anabaenopeptin 820

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 eb39e9ee-fae1-47d4-a27f-4d569af85d86
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-[[3-benzyl-6,7-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H60N10O8/c1-25(2)33-37(55)46-30(21-20-27-14-7-5-8-15-27)38(56)51(4)26(3)34(52)47-32(24-28-16-9-6-10-17-28)35(53)44-22-12-11-18-29(36(54)50-33)48-41(59)49-31(39(57)58)19-13-23-45-40(42)43/h5-10,14-17,25-26,29-33H,11-13,18-24H2,1-4H3,(H,44,53)(H,46,55)(H,47,52)(H,50,54)(H,57,58)(H4,42,43,45)(H2,48,49,59)
InChI Key OVNYDRLDOUTKRF-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C41H60N10O8
Molecular Weight 821.00 g/mol
Exact Mass 820.45955891 g/mol
Topological Polar Surface Area (TPSA) 280.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 0.29
H-Bond Acceptor 8
H-Bond Donor 9
Rotatable Bonds 13

Synonyms

Top
DTXSID401047380

2D Structure

Top
2D Structure of Anabaenopeptin 820

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6427 64.27%
Caco-2 - 0.8750 87.50%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5283 52.83%
OATP2B1 inhibitior - 0.5702 57.02%
OATP1B1 inhibitior + 0.8560 85.60%
OATP1B3 inhibitior + 0.9374 93.74%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9416 94.16%
P-glycoprotein inhibitior + 0.7582 75.82%
P-glycoprotein substrate + 0.8767 87.67%
CYP3A4 substrate + 0.7199 71.99%
CYP2C9 substrate + 0.6075 60.75%
CYP2D6 substrate - 0.8545 85.45%
CYP3A4 inhibition - 0.6605 66.05%
CYP2C9 inhibition - 0.7793 77.93%
CYP2C19 inhibition - 0.8220 82.20%
CYP2D6 inhibition - 0.9178 91.78%
CYP1A2 inhibition - 0.9072 90.72%
CYP2C8 inhibition + 0.5939 59.39%
CYP inhibitory promiscuity - 0.9865 98.65%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6251 62.51%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9155 91.55%
Skin irritation - 0.7604 76.04%
Skin corrosion - 0.9317 93.17%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6477 64.77%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5111 51.11%
skin sensitisation - 0.8633 86.33%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7490 74.90%
Acute Oral Toxicity (c) III 0.6325 63.25%
Estrogen receptor binding + 0.8100 81.00%
Androgen receptor binding + 0.6865 68.65%
Thyroid receptor binding + 0.6065 60.65%
Glucocorticoid receptor binding + 0.5643 56.43%
Aromatase binding + 0.5975 59.75%
PPAR gamma + 0.7699 76.99%
Honey bee toxicity - 0.8155 81.55%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8490 84.90%

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
CHEMBL2581 P07339 Cathepsin D 99.84% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.62% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.93% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.86% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.10% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.48% 90.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.21% 97.64%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 93.21% 88.42%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.85% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.65% 90.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.59% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.20% 93.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 91.63% 98.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.15% 96.47%
CHEMBL204 P00734 Thrombin 90.73% 96.01%
CHEMBL221 P23219 Cyclooxygenase-1 90.32% 90.17%
CHEMBL4072 P07858 Cathepsin B 89.51% 93.67%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.89% 95.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.72% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.69% 86.33%
CHEMBL1293287 P14735 Insulin-degrading enzyme 87.10% 88.10%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 86.41% 98.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.28% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.96% 82.69%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.36% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.95% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.81% 99.17%
CHEMBL4616 Q92847 Ghrelin receptor 83.72% 92.00%
CHEMBL4608 P33032 Melanocortin receptor 5 82.94% 97.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.83% 93.03%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 82.52% 96.03%
CHEMBL3837 P07711 Cathepsin L 80.84% 96.61%
CHEMBL3384 Q16512 Protein kinase N1 80.47% 80.71%

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 146683919
LOTUS LTS0203923
wikiData Q104246172