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Anabaenopeptin SA12

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 16d640d1-8ef6-4dd6-bb31-95915c8d2ac6
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (2S)-2-[[(3S,9S,12S,15R)-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H57N7O10/c1-27(2)38-41(57)47-35(23-17-29-14-20-32(53)21-15-29)42(58)51(3)26-37(54)46-34(22-16-28-12-18-31(52)19-13-28)39(55)45-24-8-7-11-33(40(56)50-38)48-44(61)49-36(43(59)60)25-30-9-5-4-6-10-30/h4-6,9-10,12-15,18-21,27,33-36,38,52-53H,7-8,11,16-17,22-26H2,1-3H3,(H,45,55)(H,46,54)(H,47,57)(H,50,56)(H,59,60)(H2,48,49,61)/t33-,34+,35+,36+,38+/m1/s1
InChI Key AKTQIVLQGNQCFP-BEJGRMFCSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C44H57N7O10
Molecular Weight 844.00 g/mol
Exact Mass 843.41669104 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 1.90
H-Bond Acceptor 9
H-Bond Donor 9
Rotatable Bonds 12

Synonyms

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DTXSID201046431

2D Structure

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2D Structure of Anabaenopeptin SA12

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6292 62.92%
Caco-2 - 0.8778 87.78%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6132 61.32%
OATP2B1 inhibitior - 0.5759 57.59%
OATP1B1 inhibitior + 0.8191 81.91%
OATP1B3 inhibitior + 0.9283 92.83%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8782 87.82%
P-glycoprotein inhibitior + 0.7494 74.94%
P-glycoprotein substrate + 0.8446 84.46%
CYP3A4 substrate + 0.7038 70.38%
CYP2C9 substrate + 0.6075 60.75%
CYP2D6 substrate - 0.8531 85.31%
CYP3A4 inhibition - 0.5418 54.18%
CYP2C9 inhibition - 0.7353 73.53%
CYP2C19 inhibition - 0.7910 79.10%
CYP2D6 inhibition - 0.9262 92.62%
CYP1A2 inhibition - 0.9407 94.07%
CYP2C8 inhibition + 0.6481 64.81%
CYP inhibitory promiscuity - 0.9305 93.05%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6252 62.52%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9144 91.44%
Skin irritation - 0.7859 78.59%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis - 0.6191 61.91%
Human Ether-a-go-go-Related Gene inhibition - 0.4372 43.72%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.6014 60.14%
skin sensitisation - 0.8929 89.29%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6368 63.68%
Acute Oral Toxicity (c) III 0.6456 64.56%
Estrogen receptor binding + 0.8128 81.28%
Androgen receptor binding + 0.7933 79.33%
Thyroid receptor binding + 0.5865 58.65%
Glucocorticoid receptor binding + 0.5972 59.72%
Aromatase binding + 0.5717 57.17%
PPAR gamma + 0.7643 76.43%
Honey bee toxicity - 0.7802 78.02%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8427 84.27%

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 98.13% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.96% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.85% 94.45%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 93.74% 92.67%
CHEMBL268 P43235 Cathepsin K 92.96% 96.85%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.31% 97.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.16% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.91% 97.09%
CHEMBL3837 P07711 Cathepsin L 91.71% 96.61%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.84% 93.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.97% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.16% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.68% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.66% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.25% 91.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.09% 97.14%
CHEMBL236 P41143 Delta opioid receptor 86.05% 99.35%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.64% 91.71%
CHEMBL1255126 O15151 Protein Mdm4 84.43% 90.20%
CHEMBL2535 P11166 Glucose transporter 84.12% 98.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.80% 85.14%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.72% 94.62%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.57% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 82.98% 95.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.29% 99.17%
CHEMBL4072 P07858 Cathepsin B 82.19% 93.67%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.73% 95.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.07% 95.50%

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 146684907
LOTUS LTS0042008
wikiData Q105096076