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Anabaenopeptin SA11

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 d4f23f42-eb9d-4009-b513-e4f307a63e91
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]-3-[2-(3-chloro-4-hydroxyphenyl)ethyl]-9-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H58ClN7O10/c1-4-27(2)39-42(59)49-35(21-15-28-13-18-31(54)19-14-28)43(60)53(3)26-38(56)48-34(20-16-30-17-22-37(55)32(46)24-30)40(57)47-23-9-8-12-33(41(58)52-39)50-45(63)51-36(44(61)62)25-29-10-6-5-7-11-29/h5-7,10-11,13-14,17-19,22,24,27,33-36,39,54-55H,4,8-9,12,15-16,20-21,23,25-26H2,1-3H3,(H,47,57)(H,48,56)(H,49,59)(H,52,58)(H,61,62)(H2,50,51,63)/t27-,33-,34+,35+,36+,39?/m1/s1
InChI Key UXQIEZUCKOUNCO-ADGXWODGSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C45H58ClN7O10
Molecular Weight 892.40 g/mol
Exact Mass 891.3933688 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 2.94
H-Bond Acceptor 9
H-Bond Donor 9
Rotatable Bonds 13

Synonyms

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DTXSID701047303

2D Structure

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2D Structure of Anabaenopeptin SA11

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 - 0.8729 87.29%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5810 58.10%
OATP2B1 inhibitior - 0.5768 57.68%
OATP1B1 inhibitior + 0.8070 80.70%
OATP1B3 inhibitior + 0.9238 92.38%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9510 95.10%
P-glycoprotein inhibitior + 0.7534 75.34%
P-glycoprotein substrate + 0.8281 82.81%
CYP3A4 substrate + 0.7313 73.13%
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 + 0.7656 76.56%
CYP inhibitory promiscuity - 0.7898 78.98%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6900 69.00%
Carcinogenicity (trinary) Non-required 0.5678 56.78%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9118 91.18%
Skin irritation - 0.7711 77.11%
Skin corrosion - 0.9338 93.38%
Ames mutagenesis - 0.5991 59.91%
Human Ether-a-go-go-Related Gene inhibition - 0.3625 36.25%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5427 54.27%
skin sensitisation - 0.8676 86.76%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.5294 52.94%
Acute Oral Toxicity (c) III 0.6161 61.61%
Estrogen receptor binding + 0.8242 82.42%
Androgen receptor binding + 0.7920 79.20%
Thyroid receptor binding + 0.6054 60.54%
Glucocorticoid receptor binding + 0.5996 59.96%
Aromatase binding + 0.6129 61.29%
PPAR gamma + 0.7637 76.37%
Honey bee toxicity - 0.7420 74.20%
Biodegradation - 0.7750 77.50%
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 99.05% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.35% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.21% 96.09%
CHEMBL3837 P07711 Cathepsin L 95.65% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.09% 91.11%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 93.60% 92.67%
CHEMBL236 P41143 Delta opioid receptor 93.54% 99.35%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.94% 90.71%
CHEMBL220 P22303 Acetylcholinesterase 92.17% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.77% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.88% 99.15%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.66% 97.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.55% 97.64%
CHEMBL4072 P07858 Cathepsin B 90.09% 93.67%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.73% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.69% 95.89%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 89.66% 95.34%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.80% 86.33%
CHEMBL4208 P20618 Proteasome component C5 88.75% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.25% 95.56%
CHEMBL268 P43235 Cathepsin K 87.87% 96.85%
CHEMBL259 P32245 Melanocortin receptor 4 85.75% 95.38%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.19% 91.71%
CHEMBL1808 P12821 Angiotensin-converting enzyme 85.02% 93.39%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.89% 85.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.75% 90.08%
CHEMBL2535 P11166 Glucose transporter 84.48% 98.75%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 84.42% 99.09%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.96% 99.18%
CHEMBL2083 P15090 Fatty acid binding protein adipocyte 83.57% 95.71%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.05% 95.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.10% 95.50%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.09% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.40% 90.17%
CHEMBL3202 P48147 Prolyl endopeptidase 80.38% 90.65%

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 146684906
LOTUS LTS0212734
wikiData Q105280983