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anabaenopeptin E

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 7232edaf-8263-4823-84e4-fcc2c8687912
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2R)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-9-[2-(4-hydroxy-3-methylphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H62N10O9/c1-24(2)34-38(57)47-30(18-16-28-17-19-33(53)25(3)22-28)39(58)52(5)26(4)35(54)48-32(23-27-12-7-6-8-13-27)36(55)45-20-10-9-14-29(37(56)51-34)49-42(61)50-31(40(59)60)15-11-21-46-41(43)44/h6-8,12-13,17,19,22,24,26,29-32,34,53H,9-11,14-16,18,20-21,23H2,1-5H3,(H,45,55)(H,47,57)(H,48,54)(H,51,56)(H,59,60)(H4,43,44,46)(H2,49,50,61)/t26-,29+,30-,31+,32-,34-/m0/s1
InChI Key BSKBLBJGHGFEGG-QNPMSKHESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H62N10O9
Molecular Weight 851.00 g/mol
Exact Mass 850.47012359 g/mol
Topological Polar Surface Area (TPSA) 300.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 0.31
H-Bond Acceptor 9
H-Bond Donor 10
Rotatable Bonds 13

Synonyms

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CHEBI:202098
(2R)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-9-[2-(4-hydroxy-3-methylphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid

2D Structure

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2D Structure of anabaenopeptin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5291 52.91%
Caco-2 - 0.8697 86.97%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6576 65.76%
OATP2B1 inhibitior - 0.5724 57.24%
OATP1B1 inhibitior + 0.8508 85.08%
OATP1B3 inhibitior + 0.9352 93.52%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9348 93.48%
P-glycoprotein inhibitior + 0.7527 75.27%
P-glycoprotein substrate + 0.8687 86.87%
CYP3A4 substrate + 0.7318 73.18%
CYP2C9 substrate + 0.6063 60.63%
CYP2D6 substrate - 0.8418 84.18%
CYP3A4 inhibition + 0.5346 53.46%
CYP2C9 inhibition - 0.7942 79.42%
CYP2C19 inhibition - 0.7688 76.88%
CYP2D6 inhibition - 0.9108 91.08%
CYP1A2 inhibition - 0.8825 88.25%
CYP2C8 inhibition + 0.7189 71.89%
CYP inhibitory promiscuity - 0.9692 96.92%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.6360 63.60%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9107 91.07%
Skin irritation - 0.7684 76.84%
Skin corrosion - 0.9309 93.09%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6553 65.53%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.5389 53.89%
skin sensitisation - 0.8622 86.22%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8420 84.20%
Acute Oral Toxicity (c) III 0.6304 63.04%
Estrogen receptor binding + 0.8136 81.36%
Androgen receptor binding + 0.7678 76.78%
Thyroid receptor binding + 0.5851 58.51%
Glucocorticoid receptor binding - 0.4729 47.29%
Aromatase binding + 0.6129 61.29%
PPAR gamma + 0.7617 76.17%
Honey bee toxicity - 0.7839 78.39%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8602 86.02%

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 99.88% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.72% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.26% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 95.94% 95.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 95.16% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.43% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.24% 99.15%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.43% 93.56%
CHEMBL204 P00734 Thrombin 93.22% 96.01%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.52% 97.09%
CHEMBL236 P41143 Delta opioid receptor 92.21% 99.35%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.97% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.92% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.59% 90.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.77% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.73% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.39% 99.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.34% 97.64%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.15% 93.00%
CHEMBL1293287 P14735 Insulin-degrading enzyme 87.74% 88.10%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.55% 93.03%
CHEMBL4608 P33032 Melanocortin receptor 5 86.25% 97.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.97% 98.33%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 85.87% 88.42%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.60% 95.50%
CHEMBL4616 Q92847 Ghrelin receptor 85.55% 92.00%
CHEMBL4072 P07858 Cathepsin B 85.21% 93.67%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.08% 100.00%
CHEMBL5805 Q9NR97 Toll-like receptor 8 84.98% 96.25%
CHEMBL2535 P11166 Glucose transporter 83.95% 98.75%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 82.84% 98.24%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.82% 99.18%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.32% 95.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.17% 96.37%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.16% 96.33%

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 139584444
LOTUS LTS0151602
wikiData Q77369138