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Anabaenopeptin SA7

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 c080c7f4-5e45-4d87-be6c-b004347601c4
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,12R,15R)-6-(2-amino-2-oxoethyl)-3-benzyl-12-[(2S)-butan-2-yl]-7-methyl-2,5,8,11,14-pentaoxo-9-(3-phenylpropyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H64N8O9/c1-6-27(3)36-41(57)47-32(23-16-21-29-17-10-8-11-18-29)42(58)52(5)34(26-35(45)53)40(56)48-33(25-30-19-12-9-13-20-30)38(54)46-24-15-14-22-31(39(55)50-36)49-44(61)51-37(43(59)60)28(4)7-2/h8-13,17-20,27-28,31-34,36-37H,6-7,14-16,21-26H2,1-5H3,(H2,45,53)(H,46,54)(H,47,57)(H,48,56)(H,50,55)(H,59,60)(H2,49,51,61)/t27-,28+,31+,32-,33-,34-,36+,37-/m0/s1
InChI Key XFZXMMBSPZFCNM-CQRCMTKCSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C44H64N8O9
Molecular Weight 849.00 g/mol
Exact Mass 848.47962565 g/mol
Topological Polar Surface Area (TPSA) 258.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 1.92
H-Bond Acceptor 8
H-Bond Donor 8
Rotatable Bonds 15

Synonyms

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DTXSID301308264

2D Structure

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2D Structure of Anabaenopeptin SA7

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7055 70.55%
Caco-2 - 0.8760 87.60%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.4810 48.10%
OATP2B1 inhibitior - 0.5695 56.95%
OATP1B1 inhibitior + 0.8418 84.18%
OATP1B3 inhibitior + 0.9284 92.84%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8866 88.66%
P-glycoprotein inhibitior + 0.7671 76.71%
P-glycoprotein substrate + 0.8710 87.10%
CYP3A4 substrate + 0.7093 70.93%
CYP2C9 substrate + 0.6063 60.63%
CYP2D6 substrate - 0.8663 86.63%
CYP3A4 inhibition - 0.7267 72.67%
CYP2C9 inhibition - 0.7446 74.46%
CYP2C19 inhibition - 0.8438 84.38%
CYP2D6 inhibition - 0.9153 91.53%
CYP1A2 inhibition - 0.9329 93.29%
CYP2C8 inhibition + 0.6147 61.47%
CYP inhibitory promiscuity - 0.9648 96.48%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6557 65.57%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9145 91.45%
Skin irritation - 0.7870 78.70%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3794 37.94%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.5554 55.54%
skin sensitisation - 0.8848 88.48%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.7273 72.73%
Acute Oral Toxicity (c) III 0.6396 63.96%
Estrogen receptor binding + 0.8227 82.27%
Androgen receptor binding + 0.6779 67.79%
Thyroid receptor binding + 0.5653 56.53%
Glucocorticoid receptor binding + 0.5619 56.19%
Aromatase binding + 0.6147 61.47%
PPAR gamma + 0.7794 77.94%
Honey bee toxicity - 0.8041 80.41%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9415 94.15%

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
CHEMBL2581 P07339 Cathepsin D 99.85% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.41% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 98.90% 83.82%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 96.15% 93.00%
CHEMBL226 P30542 Adenosine A1 receptor 94.00% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 93.74% 90.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.62% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.80% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.50% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.89% 93.56%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 90.87% 88.42%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 90.62% 95.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.76% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.90% 93.03%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.66% 90.08%
CHEMBL4208 P20618 Proteasome component C5 86.49% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.33% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.51% 95.89%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 85.48% 90.24%
CHEMBL4071 P08311 Cathepsin G 84.77% 94.64%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.14% 91.11%
CHEMBL4616 Q92847 Ghrelin receptor 83.56% 92.00%
CHEMBL4072 P07858 Cathepsin B 83.49% 93.67%
CHEMBL268 P43235 Cathepsin K 83.00% 96.85%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.85% 94.62%
CHEMBL255 P29275 Adenosine A2b receptor 82.31% 98.59%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.26% 86.33%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.73% 98.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.69% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.54% 96.47%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 81.04% 98.24%
CHEMBL1293287 P14735 Insulin-degrading enzyme 80.91% 88.10%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.63% 100.00%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 80.62% 97.43%

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 146684914
LOTUS LTS0190444
wikiData Q105327454