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Anabaenopeptin SA10

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 4553de50-c6b3-4df2-99d5-6633228b8b8a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (2S)-2-[[(3S,9S,12R,15R)-3-[2-(3-chloro-4-hydroxyphenyl)ethyl]-9-[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/C44H56ClN7O10/c1-26(2)38-41(58)48-34(20-14-27-12-17-30(53)18-13-27)42(59)52(3)25-37(55)47-33(19-15-29-16-21-36(54)31(45)23-29)39(56)46-22-8-7-11-32(40(57)51-38)49-44(62)50-35(43(60)61)24-28-9-5-4-6-10-28/h4-6,9-10,12-13,16-18,21,23,26,32-35,38,53-54H,7-8,11,14-15,19-20,22,24-25H2,1-3H3,(H,46,56)(H,47,55)(H,48,58)(H,51,57)(H,60,61)(H2,49,50,62)/t32-,33+,34+,35+,38-/m1/s1
InChI Key WOIGHBADSHJGAI-JVCFYIMBSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C44H56ClN7O10
Molecular Weight 878.40 g/mol
Exact Mass 877.3777187 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 2.55
H-Bond Acceptor 9
H-Bond Donor 9
Rotatable Bonds 12

Synonyms

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(2S)-2-[[(3S,9S,12R,15R)-3-[2-(3-chloro-4-hydroxyphenyl)ethyl]-9-[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
(2S)-2-((((3S,9S,12R,15R)-3-(2-(3-chloro-4-hydroxyphenyl)ethyl)-2,5,11,14-tetrahydroxy-9-(2-(4-hydroxyphenyl)ethyl)-7-methyl-8-oxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl)-C-hydroxycarbonimidoyl)amino)-3-phenylpropanoate
(2S)-2-(((3S,9S,12R,15R)-3-(2-(3-chloro-4-hydroxyphenyl)ethyl)-9-(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
(2S)-2-({[(3S,9S,12R,15R)-3-[2-(3-chloro-4-hydroxyphenyl)ethyl]-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-phenylpropanoate
RefChem:112455
(((3S,9S,12R,15R)-3-(3-chloro-4-hydroxyphenethyl)-9-(4-hydroxyphenethyl)-12-isopropyl-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl)carbamoyl)-L-phenylalanine
CHEBI:222046
DTXSID501215968
N-{[(3S,9S,12R,15R)-3-[2-(3-Chloro-4-hydroxyphenyl)ethyl]-9-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}-L-phenylalanine

2D Structure

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2D Structure of Anabaenopeptin SA10

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8293 82.93%
Caco-2 - 0.8758 87.58%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5885 58.85%
OATP2B1 inhibitior - 0.5782 57.82%
OATP1B1 inhibitior + 0.8177 81.77%
OATP1B3 inhibitior + 0.9254 92.54%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9339 93.39%
P-glycoprotein inhibitior + 0.7522 75.22%
P-glycoprotein substrate + 0.8222 82.22%
CYP3A4 substrate + 0.7316 73.16%
CYP2C9 substrate + 0.6063 60.63%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.5195 51.95%
CYP2C9 inhibition - 0.7055 70.55%
CYP2C19 inhibition - 0.6279 62.79%
CYP2D6 inhibition - 0.8583 85.83%
CYP1A2 inhibition - 0.8528 85.28%
CYP2C8 inhibition + 0.7595 75.95%
CYP inhibitory promiscuity - 0.7339 73.39%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7000 70.00%
Carcinogenicity (trinary) Non-required 0.5721 57.21%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9127 91.27%
Skin irritation - 0.7695 76.95%
Skin corrosion - 0.9313 93.13%
Ames mutagenesis - 0.5891 58.91%
Human Ether-a-go-go-Related Gene inhibition + 0.6610 66.10%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8665 86.65%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.4668 46.68%
Acute Oral Toxicity (c) III 0.6328 63.28%
Estrogen receptor binding + 0.8211 82.11%
Androgen receptor binding + 0.8050 80.50%
Thyroid receptor binding + 0.6003 60.03%
Glucocorticoid receptor binding + 0.5724 57.24%
Aromatase binding + 0.6047 60.47%
PPAR gamma + 0.7663 76.63%
Honey bee toxicity - 0.7519 75.19%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5597 55.97%
Fish aquatic toxicity + 0.9456 94.56%

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 99.94% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 99.19% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.51% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.17% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.18% 91.11%
CHEMBL3837 P07711 Cathepsin L 94.55% 96.61%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.97% 99.15%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 92.56% 92.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.02% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.99% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.73% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.13% 97.14%
CHEMBL236 P41143 Delta opioid receptor 89.63% 99.35%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.40% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.96% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.41% 90.08%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 88.23% 95.34%
CHEMBL259 P32245 Melanocortin receptor 4 87.77% 95.38%
CHEMBL4208 P20618 Proteasome component C5 86.88% 90.00%
CHEMBL220 P22303 Acetylcholinesterase 86.70% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.50% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.17% 86.33%
CHEMBL268 P43235 Cathepsin K 86.12% 96.85%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.85% 91.71%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 84.98% 99.09%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.42% 85.11%
CHEMBL4072 P07858 Cathepsin B 83.25% 93.67%
CHEMBL3202 P48147 Prolyl endopeptidase 83.13% 90.65%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 82.77% 96.11%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.71% 95.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.81% 99.18%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.50% 95.50%
CHEMBL2535 P11166 Glucose transporter 81.43% 98.75%
CHEMBL2083 P15090 Fatty acid binding protein adipocyte 81.07% 95.71%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.03% 98.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.05% 93.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 146684905
LOTUS LTS0105715
wikiData Q105309516