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Anabaenopeptin C

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 7d59939e-5dc8-4dab-af27-43a57b306026
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2R)-6-amino-2-[[(3S,6S,9S,12S,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]hexanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H60N8O9/c1-25(2)34-38(54)44-31(21-18-27-16-19-29(50)20-17-27)39(55)49(4)26(3)35(51)45-33(24-28-12-6-5-7-13-28)36(52)43-23-11-9-14-30(37(53)48-34)46-41(58)47-32(40(56)57)15-8-10-22-42/h5-7,12-13,16-17,19-20,25-26,30-34,50H,8-11,14-15,18,21-24,42H2,1-4H3,(H,43,52)(H,44,54)(H,45,51)(H,48,53)(H,56,57)(H2,46,47,58)/t26-,30+,31-,32+,33-,34-/m0/s1
InChI Key VNOIUJQJSYNRHB-LJSCDKKUSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C41H60N8O9
Molecular Weight 809.00 g/mol
Exact Mass 808.44832552 g/mol
Topological Polar Surface Area (TPSA) 261.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 1.07
H-Bond Acceptor 9
H-Bond Donor 9
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Anabaenopeptin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5192 51.92%
Caco-2 - 0.8709 87.09%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5673 56.73%
OATP2B1 inhibitior + 0.5623 56.23%
OATP1B1 inhibitior + 0.8641 86.41%
OATP1B3 inhibitior + 0.9365 93.65%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8354 83.54%
P-glycoprotein inhibitior + 0.7529 75.29%
P-glycoprotein substrate + 0.8853 88.53%
CYP3A4 substrate + 0.7196 71.96%
CYP2C9 substrate + 0.6054 60.54%
CYP2D6 substrate - 0.7940 79.40%
CYP3A4 inhibition + 0.6010 60.10%
CYP2C9 inhibition - 0.7526 75.26%
CYP2C19 inhibition - 0.7831 78.31%
CYP2D6 inhibition - 0.9241 92.41%
CYP1A2 inhibition - 0.9360 93.60%
CYP2C8 inhibition + 0.6680 66.80%
CYP inhibitory promiscuity - 0.9102 91.02%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.6359 63.59%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9168 91.68%
Skin irritation - 0.7772 77.72%
Skin corrosion - 0.9379 93.79%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4105 41.05%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.5929 59.29%
skin sensitisation - 0.8870 88.70%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.8096 80.96%
Acute Oral Toxicity (c) III 0.6634 66.34%
Estrogen receptor binding + 0.8132 81.32%
Androgen receptor binding + 0.7711 77.11%
Thyroid receptor binding + 0.5713 57.13%
Glucocorticoid receptor binding + 0.6150 61.50%
Aromatase binding + 0.5989 59.89%
PPAR gamma + 0.7488 74.88%
Honey bee toxicity - 0.8017 80.17%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.8314 83.14%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL3419 Q96IY4 Carboxypeptidase B2 isoform A 1.9 nM
 IC50
 via Super-PRED

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 99.44% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.76% 95.93%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.35% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.57% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.39% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.87% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.98% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.01% 90.71%
CHEMBL1293287 P14735 Insulin-degrading enzyme 91.76% 88.10%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.75% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.91% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.26% 99.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.04% 82.69%
CHEMBL236 P41143 Delta opioid receptor 88.47% 99.35%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.17% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.79% 95.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.41% 97.64%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.06% 100.00%
CHEMBL5805 Q9NR97 Toll-like receptor 8 86.68% 96.25%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 86.28% 97.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.97% 96.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.80% 95.89%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 85.18% 98.24%
CHEMBL2514 O95665 Neurotensin receptor 2 85.15% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.83% 86.33%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 83.85% 82.86%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.83% 95.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.82% 98.33%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.04% 94.62%
CHEMBL4616 Q92847 Ghrelin receptor 81.55% 92.00%
CHEMBL3384 Q16512 Protein kinase N1 81.47% 80.71%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.78% 88.56%
CHEMBL1075317 P61964 WD repeat-containing protein 5 80.42% 96.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.40% 97.14%

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 146682033
LOTUS LTS0187815
wikiData Q105289770