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Anabaenopeptin SA3

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 c394e9fb-d2ee-4664-9e37-0b16eab703fc
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (2S)-6-amino-2-[[(3S,6S,9S,12R,15R)-3-benzyl-12-[(2S)-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]hexanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H62N8O9/c1-5-26(2)35-39(55)45-32(22-19-28-17-20-30(51)21-18-28)40(56)50(4)27(3)36(52)46-34(25-29-13-7-6-8-14-29)37(53)44-24-12-10-15-31(38(54)49-35)47-42(59)48-33(41(57)58)16-9-11-23-43/h6-8,13-14,17-18,20-21,26-27,31-35,51H,5,9-12,15-16,19,22-25,43H2,1-4H3,(H,44,53)(H,45,55)(H,46,52)(H,49,54)(H,57,58)(H2,47,48,59)/t26-,27-,31+,32-,33-,34-,35+/m0/s1
InChI Key VXDTUDXDNVURTN-RXEGNQFLSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C42H62N8O9
Molecular Weight 823.00 g/mol
Exact Mass 822.46397559 g/mol
Topological Polar Surface Area (TPSA) 261.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 1.47
H-Bond Acceptor 9
H-Bond Donor 9
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Anabaenopeptin SA3

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6155 61.55%
Caco-2 - 0.8671 86.71%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5042 50.42%
OATP2B1 inhibitior + 0.5623 56.23%
OATP1B1 inhibitior + 0.8511 85.11%
OATP1B3 inhibitior + 0.9348 93.48%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8632 86.32%
P-glycoprotein inhibitior + 0.7567 75.67%
P-glycoprotein substrate + 0.8847 88.47%
CYP3A4 substrate + 0.7205 72.05%
CYP2C9 substrate + 0.6054 60.54%
CYP2D6 substrate - 0.7940 79.40%
CYP3A4 inhibition + 0.5804 58.04%
CYP2C9 inhibition - 0.7305 73.05%
CYP2C19 inhibition - 0.7829 78.29%
CYP2D6 inhibition - 0.9030 90.30%
CYP1A2 inhibition - 0.9255 92.55%
CYP2C8 inhibition + 0.6843 68.43%
CYP inhibitory promiscuity - 0.9257 92.57%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.6235 62.35%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9157 91.57%
Skin irritation - 0.7807 78.07%
Skin corrosion - 0.9371 93.71%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4000 40.00%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5731 57.31%
skin sensitisation - 0.8903 89.03%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7218 72.18%
Acute Oral Toxicity (c) III 0.6534 65.34%
Estrogen receptor binding + 0.8142 81.42%
Androgen receptor binding + 0.7605 76.05%
Thyroid receptor binding + 0.5718 57.18%
Glucocorticoid receptor binding + 0.6113 61.13%
Aromatase binding + 0.5973 59.73%
PPAR gamma + 0.7512 75.12%
Honey bee toxicity - 0.7810 78.10%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9013 90.13%

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 99.89% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.45% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.40% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.10% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.06% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.92% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.76% 93.56%
CHEMBL236 P41143 Delta opioid receptor 92.71% 99.35%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.46% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.10% 93.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.42% 91.11%
CHEMBL1293287 P14735 Insulin-degrading enzyme 91.13% 88.10%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.06% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.31% 95.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.35% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.64% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.48% 86.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.47% 97.64%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.44% 82.69%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.96% 100.00%
CHEMBL4616 Q92847 Ghrelin receptor 87.72% 92.00%
CHEMBL221 P23219 Cyclooxygenase-1 87.48% 90.17%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 87.01% 97.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.08% 96.47%
CHEMBL1808 P12821 Angiotensin-converting enzyme 84.93% 93.39%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.31% 95.89%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 83.24% 98.24%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.22% 95.00%
CHEMBL2514 O95665 Neurotensin receptor 2 83.15% 100.00%
CHEMBL5805 Q9NR97 Toll-like receptor 8 83.10% 96.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.64% 97.14%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.04% 94.62%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.03% 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 146684910
LOTUS LTS0233126
wikiData Q105298441