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Anabaenopeptin KT864

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 9a4071fd-4813-4808-88cd-8b6f31c0a717
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-6-(diaminomethylideneamino)hexanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H64N10O9/c1-5-26(2)35-39(58)48-32(22-19-28-17-20-30(54)21-18-28)40(59)53(4)27(3)36(55)49-34(25-29-13-7-6-8-14-29)37(56)46-23-11-9-15-31(38(57)52-35)50-43(62)51-33(41(60)61)16-10-12-24-47-42(44)45/h6-8,13-14,17-18,20-21,26-27,31-35,54H,5,9-12,15-16,19,22-25H2,1-4H3,(H,46,56)(H,48,58)(H,49,55)(H,52,57)(H,60,61)(H4,44,45,47)(H2,50,51,62)/t26-,27+,31-,32+,33?,34+,35+/m1/s1
InChI Key GMRXPGXBRGYRPO-TXRVHQJBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C43H64N10O9
Molecular Weight 865.00 g/mol
Exact Mass 864.48577366 g/mol
Topological Polar Surface Area (TPSA) 300.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 0.78
H-Bond Acceptor 9
H-Bond Donor 10
Rotatable Bonds 15

Synonyms

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2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-6-(diaminomethylideneamino)hexanoic acid
2-(((3S,6S,9S,12S,15R)-3-benzyl-12-((2R)-butan-2-yl)-9-(2-(4-hydroxyphenyl)ethyl)-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl)carbamoylamino)-6-(diaminomethylideneamino)hexanoic acid
RefChem:112447
CHEBI:213600
DTXSID001334935
N~2~-({(3S,6S,9S,12S,15R)-3-Benzyl-12-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl}carbamoyl)-N~6~-(diaminomethylidene)lysine

2D Structure

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2D Structure of Anabaenopeptin KT864

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5568 55.68%
Caco-2 - 0.8666 86.66%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5362 53.62%
OATP2B1 inhibitior - 0.7055 70.55%
OATP1B1 inhibitior + 0.8301 83.01%
OATP1B3 inhibitior + 0.9352 93.52%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9431 94.31%
P-glycoprotein inhibitior + 0.7507 75.07%
P-glycoprotein substrate + 0.8856 88.56%
CYP3A4 substrate + 0.7290 72.90%
CYP2C9 substrate + 0.6063 60.63%
CYP2D6 substrate - 0.8418 84.18%
CYP3A4 inhibition - 0.5815 58.15%
CYP2C9 inhibition - 0.7549 75.49%
CYP2C19 inhibition - 0.7876 78.76%
CYP2D6 inhibition - 0.8912 89.12%
CYP1A2 inhibition - 0.8895 88.95%
CYP2C8 inhibition + 0.7357 73.57%
CYP inhibitory promiscuity - 0.9714 97.14%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.6131 61.31%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9098 90.98%
Skin irritation - 0.7693 76.93%
Skin corrosion - 0.9290 92.90%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6813 68.13%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5231 52.31%
skin sensitisation - 0.8650 86.50%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.6123 61.23%
Acute Oral Toxicity (c) III 0.6258 62.58%
Estrogen receptor binding + 0.8232 82.32%
Androgen receptor binding + 0.7308 73.08%
Thyroid receptor binding + 0.6042 60.42%
Glucocorticoid receptor binding + 0.5698 56.98%
Aromatase binding + 0.6107 61.07%
PPAR gamma + 0.7586 75.86%
Honey bee toxicity - 0.7514 75.14%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9004 90.04%

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 99.90% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.58% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.64% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.46% 94.45%
CHEMBL236 P41143 Delta opioid receptor 95.83% 99.35%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.75% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.31% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.61% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.39% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.54% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.34% 93.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.44% 97.64%
CHEMBL1293287 P14735 Insulin-degrading enzyme 91.32% 88.10%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.09% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.05% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.30% 100.00%
CHEMBL4616 Q92847 Ghrelin receptor 89.10% 92.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.09% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.92% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.33% 82.69%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.32% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.58% 100.00%
CHEMBL4072 P07858 Cathepsin B 85.78% 93.67%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 85.64% 98.24%
CHEMBL2535 P11166 Glucose transporter 85.42% 98.75%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.39% 95.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.97% 95.50%
CHEMBL268 P43235 Cathepsin K 83.68% 96.85%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 83.42% 92.67%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 83.20% 100.00%
CHEMBL204 P00734 Thrombin 82.80% 96.01%
CHEMBL233 P35372 Mu opioid receptor 82.33% 97.93%
CHEMBL2514 O95665 Neurotensin receptor 2 82.28% 100.00%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 82.08% 96.67%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 81.87% 97.23%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 81.73% 88.42%
CHEMBL3837 P07711 Cathepsin L 81.56% 96.61%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.53% 100.00%

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 146683759
LOTUS LTS0110809
wikiData Q105012126