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Anabaenopeptin KB906

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 c70b2fca-fac3-49aa-bf4b-f785906a067c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (2S)-2-[[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H70N10O9/c1-6-28(3)37-41(60)49-26-12-11-16-33(52-46(65)53-35(44(63)64)17-13-27-50-45(47)48)39(58)54-38(29(4)7-2)42(61)51-34(24-20-30-14-9-8-10-15-30)43(62)56(5)36(40(59)55-37)25-21-31-18-22-32(57)23-19-31/h8-10,14-15,18-19,22-23,28-29,33-38,57H,6-7,11-13,16-17,20-21,24-27H2,1-5H3,(H,49,60)(H,51,61)(H,54,58)(H,55,59)(H,63,64)(H4,47,48,50)(H2,52,53,65)/t28-,29-,33+,34-,35-,36-,37-,38-/m0/s1
InChI Key YWBNLYSXTQFQDO-HPTCSELHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C46H70N10O9
Molecular Weight 907.10 g/mol
Exact Mass 906.53272385 g/mol
Topological Polar Surface Area (TPSA) 300.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 1.81
H-Bond Acceptor 9
H-Bond Donor 10
Rotatable Bonds 17

Synonyms

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(2S)-2-[[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
(2S)-2-(((3S,6S,9S,12S,15R)-3,12-bis((2S)-butan-2-yl)-6-(2-(4-hydroxyphenyl)ethyl)-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl)carbamoylamino)-5-(diaminomethylideneamino)pentanoic acid
RefChem:112446
CHEBI:213664

2D Structure

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2D Structure of Anabaenopeptin KB906

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5590 55.90%
Caco-2 - 0.8716 87.16%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.4087 40.87%
OATP2B1 inhibitior - 0.7106 71.06%
OATP1B1 inhibitior + 0.8300 83.00%
OATP1B3 inhibitior + 0.9357 93.57%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9289 92.89%
P-glycoprotein inhibitior + 0.7497 74.97%
P-glycoprotein substrate + 0.8749 87.49%
CYP3A4 substrate + 0.7258 72.58%
CYP2C9 substrate + 0.6063 60.63%
CYP2D6 substrate - 0.8418 84.18%
CYP3A4 inhibition - 0.6751 67.51%
CYP2C9 inhibition - 0.7725 77.25%
CYP2C19 inhibition - 0.7914 79.14%
CYP2D6 inhibition - 0.8721 87.21%
CYP1A2 inhibition - 0.8726 87.26%
CYP2C8 inhibition + 0.6928 69.28%
CYP inhibitory promiscuity - 0.9709 97.09%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9060 90.60%
Skin irritation - 0.7689 76.89%
Skin corrosion - 0.9271 92.71%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6934 69.34%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5288 52.88%
skin sensitisation - 0.8600 86.00%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6297 62.97%
Acute Oral Toxicity (c) III 0.6278 62.78%
Estrogen receptor binding + 0.8150 81.50%
Androgen receptor binding + 0.7282 72.82%
Thyroid receptor binding + 0.5949 59.49%
Glucocorticoid receptor binding + 0.5834 58.34%
Aromatase binding + 0.6266 62.66%
PPAR gamma + 0.7755 77.55%
Honey bee toxicity - 0.7729 77.29%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9064 90.64%

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 99.91% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.58% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.26% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 96.95% 95.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.95% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.88% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.38% 97.09%
CHEMBL236 P41143 Delta opioid receptor 94.19% 99.35%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.98% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.94% 93.00%
CHEMBL4072 P07858 Cathepsin B 92.98% 93.67%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.46% 90.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.25% 99.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.47% 97.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.56% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 88.55% 90.17%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.37% 94.62%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.36% 100.00%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 88.24% 96.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.11% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.86% 95.89%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 87.43% 92.67%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 86.09% 88.42%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.99% 95.00%
CHEMBL2535 P11166 Glucose transporter 85.59% 98.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.42% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.86% 95.50%
CHEMBL2514 O95665 Neurotensin receptor 2 83.43% 100.00%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 83.20% 100.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.10% 100.00%
CHEMBL268 P43235 Cathepsin K 82.94% 96.85%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.66% 93.03%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.33% 96.37%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.24% 98.33%

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 146683770
LOTUS LTS0169221
wikiData Q105366407