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Anabaenopeptin SA6

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 c8c74567-2538-44c0-8ac4-b5b9e829b64d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (2S,3R)-2-[[(3S,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-3-benzyl-12-[(2R)-butan-2-yl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H62N8O9/c1-6-26(3)35-40(56)46-31(22-21-28-16-10-8-11-17-28)41(57)51(5)33(25-34(44)52)39(55)47-32(24-29-18-12-9-13-19-29)37(53)45-23-15-14-20-30(38(54)49-35)48-43(60)50-36(42(58)59)27(4)7-2/h8-13,16-19,26-27,30-33,35-36H,6-7,14-15,20-25H2,1-5H3,(H2,44,52)(H,45,53)(H,46,56)(H,47,55)(H,49,54)(H,58,59)(H2,48,50,60)/t26-,27-,30-,31+,32+,33+,35+,36+/m1/s1
InChI Key CSCVQSXGGVJLJI-KEXVFTQYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C43H62N8O9
Molecular Weight 835.00 g/mol
Exact Mass 834.46397559 g/mol
Topological Polar Surface Area (TPSA) 258.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 1.53
H-Bond Acceptor 8
H-Bond Donor 8
Rotatable Bonds 14

Synonyms

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DTXSID501046923

2D Structure

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2D Structure of Anabaenopeptin SA6

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7055 70.55%
Caco-2 - 0.8736 87.36%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4810 48.10%
OATP2B1 inhibitior - 0.5686 56.86%
OATP1B1 inhibitior + 0.8541 85.41%
OATP1B3 inhibitior + 0.9284 92.84%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9234 92.34%
P-glycoprotein inhibitior + 0.7681 76.81%
P-glycoprotein substrate + 0.8567 85.67%
CYP3A4 substrate + 0.6953 69.53%
CYP2C9 substrate + 0.6063 60.63%
CYP2D6 substrate - 0.8663 86.63%
CYP3A4 inhibition - 0.7267 72.67%
CYP2C9 inhibition - 0.7446 74.46%
CYP2C19 inhibition - 0.8438 84.38%
CYP2D6 inhibition - 0.9153 91.53%
CYP1A2 inhibition - 0.9329 93.29%
CYP2C8 inhibition + 0.5943 59.43%
CYP inhibitory promiscuity - 0.9648 96.48%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6557 65.57%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9162 91.62%
Skin irritation - 0.7870 78.70%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4061 40.61%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.5679 56.79%
skin sensitisation - 0.8848 88.48%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.7965 79.65%
Acute Oral Toxicity (c) III 0.6396 63.96%
Estrogen receptor binding + 0.8200 82.00%
Androgen receptor binding + 0.6867 68.67%
Thyroid receptor binding + 0.5629 56.29%
Glucocorticoid receptor binding + 0.5679 56.79%
Aromatase binding + 0.6213 62.13%
PPAR gamma + 0.7686 76.86%
Honey bee toxicity - 0.8123 81.23%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9415 94.15%

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 99.82% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.39% 96.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.72% 93.00%
CHEMBL226 P30542 Adenosine A1 receptor 93.84% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.08% 97.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.05% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 91.49% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.09% 94.45%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 91.00% 95.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.07% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.00% 95.56%
CHEMBL4208 P20618 Proteasome component C5 88.78% 90.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.66% 93.03%
CHEMBL4040 P28482 MAP kinase ERK2 88.41% 83.82%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 87.93% 88.42%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.35% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.31% 95.89%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.90% 94.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.24% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.88% 91.11%
CHEMBL4071 P08311 Cathepsin G 82.82% 94.64%
CHEMBL268 P43235 Cathepsin K 82.47% 96.85%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.93% 95.50%
CHEMBL255 P29275 Adenosine A2b receptor 81.04% 98.59%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.04% 86.33%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 80.78% 98.24%
CHEMBL4616 Q92847 Ghrelin receptor 80.64% 92.00%
CHEMBL3384 Q16512 Protein kinase N1 80.56% 80.71%

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 146684913
LOTUS LTS0261487
wikiData Q105103160