PlantaeDB Logo
Login Sign-up

Anabaenopeptin SA5

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 182f3624-173a-4fba-b043-62c8fb693814
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (2S,3R)-2-[[(3S,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-3-benzyl-7-methyl-2,5,8,11,14-pentaoxo-9-(3-phenylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H62N8O9/c1-6-27(4)36(42(58)59)50-43(60)48-30-21-13-14-23-45-37(53)32(24-29-18-11-8-12-19-29)47-39(55)33(25-34(44)52)51(5)41(57)31(22-15-20-28-16-9-7-10-17-28)46-40(56)35(26(2)3)49-38(30)54/h7-12,16-19,26-27,30-33,35-36H,6,13-15,20-25H2,1-5H3,(H2,44,52)(H,45,53)(H,46,56)(H,47,55)(H,49,54)(H,58,59)(H2,48,50,60)/t27-,30-,31+,32+,33+,35+,36+/m1/s1
InChI Key KVYLYUVJJLXIHV-VHLFBZMTSA-N
Popularity 4 references in papers

Physical and Chemical Properties

Top
Molecular Formula C43H62N8O9
Molecular Weight 835.00 g/mol
Exact Mass 834.46397559 g/mol
Topological Polar Surface Area (TPSA) 258.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 1.53
H-Bond Acceptor 8
H-Bond Donor 8
Rotatable Bonds 14

Synonyms

Top
DTXSID001046380

2D Structure

Top
2D Structure of Anabaenopeptin SA5

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7840 78.40%
Caco-2 - 0.8774 87.74%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.4715 47.15%
OATP2B1 inhibitior - 0.5697 56.97%
OATP1B1 inhibitior + 0.8407 84.07%
OATP1B3 inhibitior + 0.9268 92.68%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8779 87.79%
P-glycoprotein inhibitior + 0.7656 76.56%
P-glycoprotein substrate + 0.8739 87.39%
CYP3A4 substrate + 0.7053 70.53%
CYP2C9 substrate + 0.6063 60.63%
CYP2D6 substrate - 0.8663 86.63%
CYP3A4 inhibition - 0.6461 64.61%
CYP2C9 inhibition - 0.7187 71.87%
CYP2C19 inhibition - 0.8089 80.89%
CYP2D6 inhibition - 0.9140 91.40%
CYP1A2 inhibition - 0.9266 92.66%
CYP2C8 inhibition + 0.6209 62.09%
CYP inhibitory promiscuity - 0.9603 96.03%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6560 65.60%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9156 91.56%
Skin irritation - 0.7862 78.62%
Skin corrosion - 0.9342 93.42%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3900 39.00%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.5554 55.54%
skin sensitisation - 0.8792 87.92%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.8535 85.35%
Acute Oral Toxicity (c) III 0.6432 64.32%
Estrogen receptor binding + 0.8161 81.61%
Androgen receptor binding + 0.6637 66.37%
Thyroid receptor binding + 0.5720 57.20%
Glucocorticoid receptor binding + 0.5538 55.38%
Aromatase binding + 0.6030 60.30%
PPAR gamma + 0.7714 77.14%
Honey bee toxicity - 0.8269 82.69%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9596 95.96%

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 99.87% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.47% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 98.81% 83.82%
CHEMBL226 P30542 Adenosine A1 receptor 95.51% 95.93%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.43% 93.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.98% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.82% 97.64%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 91.73% 95.00%
CHEMBL221 P23219 Cyclooxygenase-1 91.39% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.23% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.74% 93.56%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 90.13% 88.42%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.76% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.80% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.34% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.32% 90.71%
CHEMBL4072 P07858 Cathepsin B 86.28% 93.67%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.22% 93.03%
CHEMBL268 P43235 Cathepsin K 85.95% 96.85%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.13% 91.11%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.37% 98.33%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 83.74% 98.24%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.97% 96.47%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 82.26% 90.24%
CHEMBL3384 Q16512 Protein kinase N1 82.26% 80.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.17% 100.00%
CHEMBL4208 P20618 Proteasome component C5 81.85% 90.00%
CHEMBL255 P29275 Adenosine A2b receptor 81.22% 98.59%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.12% 94.62%
CHEMBL1293287 P14735 Insulin-degrading enzyme 80.74% 88.10%
CHEMBL1949 P62937 Cyclophilin A 80.69% 98.57%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.63% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 80.05% 100.00%

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 146684912
LOTUS LTS0107689
wikiData Q105146806