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Anabaenopeptin SA9

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 5e6d4286-e687-4666-be5c-bc86023415ef
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (2S)-2-[[(3S,9S,15R)-12-[(2R)-butan-2-yl]-9-[2-(3-chloro-4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-3-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H58ClN7O9/c1-4-28(2)39-42(58)49-35(22-19-31-20-23-37(54)32(46)25-31)43(59)53(3)27-38(55)48-34(21-18-29-13-7-5-8-14-29)40(56)47-24-12-11-17-33(41(57)52-39)50-45(62)51-36(44(60)61)26-30-15-9-6-10-16-30/h5-10,13-16,20,23,25,28,33-36,39,54H,4,11-12,17-19,21-22,24,26-27H2,1-3H3,(H,47,56)(H,48,55)(H,49,58)(H,52,57)(H,60,61)(H2,50,51,62)/t28-,33-,34+,35+,36+,39?/m1/s1
InChI Key LUFQICSUKUWVRP-MNARVTDESA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C45H58ClN7O9
Molecular Weight 876.40 g/mol
Exact Mass 875.3984541 g/mol
Topological Polar Surface Area (TPSA) 235.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 3.23
H-Bond Acceptor 8
H-Bond Donor 8
Rotatable Bonds 13

Synonyms

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DTXSID601046564

2D Structure

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2D Structure of Anabaenopeptin SA9

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8602 86.02%
Caco-2 - 0.8712 87.12%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5810 58.10%
OATP2B1 inhibitior - 0.5770 57.70%
OATP1B1 inhibitior + 0.8129 81.29%
OATP1B3 inhibitior + 0.9238 92.38%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9431 94.31%
P-glycoprotein inhibitior + 0.7582 75.82%
P-glycoprotein substrate + 0.8183 81.83%
CYP3A4 substrate + 0.7244 72.44%
CYP2C9 substrate + 0.6063 60.63%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.5864 58.64%
CYP2C9 inhibition - 0.7403 74.03%
CYP2C19 inhibition - 0.6914 69.14%
CYP2D6 inhibition - 0.8505 85.05%
CYP1A2 inhibition - 0.8593 85.93%
CYP2C8 inhibition + 0.7095 70.95%
CYP inhibitory promiscuity - 0.7898 78.98%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.6900 69.00%
Carcinogenicity (trinary) Non-required 0.5678 56.78%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9153 91.53%
Skin irritation - 0.7711 77.11%
Skin corrosion - 0.9338 93.38%
Ames mutagenesis - 0.6454 64.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3606 36.06%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5427 54.27%
skin sensitisation - 0.8676 86.76%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.5546 55.46%
Acute Oral Toxicity (c) III 0.6161 61.61%
Estrogen receptor binding + 0.8189 81.89%
Androgen receptor binding + 0.7841 78.41%
Thyroid receptor binding + 0.6193 61.93%
Glucocorticoid receptor binding + 0.6296 62.96%
Aromatase binding + 0.6070 60.70%
PPAR gamma + 0.7734 77.34%
Honey bee toxicity - 0.7600 76.00%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5003 50.03%
Fish aquatic toxicity + 0.9440 94.40%

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 99.95% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 98.77% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.30% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.15% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.09% 91.11%
CHEMBL3837 P07711 Cathepsin L 93.31% 96.61%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.84% 90.71%
CHEMBL220 P22303 Acetylcholinesterase 92.07% 94.45%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 91.58% 92.67%
CHEMBL221 P23219 Cyclooxygenase-1 90.78% 90.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.57% 97.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.21% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.73% 93.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.60% 99.15%
CHEMBL4072 P07858 Cathepsin B 89.54% 93.67%
CHEMBL236 P41143 Delta opioid receptor 88.95% 99.35%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 88.89% 95.34%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.83% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.75% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.25% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.93% 95.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.93% 98.33%
CHEMBL4208 P20618 Proteasome component C5 87.73% 90.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.80% 93.03%
CHEMBL2327 P21452 Neurokinin 2 receptor 83.30% 98.89%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.15% 85.11%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.05% 95.00%
CHEMBL1801 P00747 Plasminogen 82.23% 92.44%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.10% 95.50%
CHEMBL2535 P11166 Glucose transporter 81.53% 98.75%
CHEMBL259 P32245 Melanocortin receptor 4 81.47% 95.38%
CHEMBL1808 P12821 Angiotensin-converting enzyme 81.20% 93.39%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 80.91% 87.50%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.78% 100.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.67% 99.18%
CHEMBL2083 P15090 Fatty acid binding protein adipocyte 80.41% 95.71%

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 146684916
LOTUS LTS0178131
wikiData Q105157406