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Anabaenopeptin 863a

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 16097b27-6364-4c80-bbc9-03422e7e0d7b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-[[6-(2-amino-2-oxoethyl)-3-benzyl-12-butan-2-yl-10-ethyl-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-4-methylpentanoic acid
SMILES (Canonical) CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CC(C)C)C(=O)O)CC2=CC=CC=C2)CC(=O)N)C)CCC3=CC=CC=C3)CC
SMILES (Isomeric) CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CC(C)C)C(=O)O)CC2=CC=CC=C2)CC(=O)N)C)CCC3=CC=CC=C3)CC
InChI InChI=1S/C45H66N8O9/c1-7-29(5)38-43(59)53(8-2)35(23-22-30-17-11-9-12-18-30)42(58)52(6)36(27-37(46)54)41(57)48-33(26-31-19-13-10-14-20-31)39(55)47-24-16-15-21-32(40(56)51-38)49-45(62)50-34(44(60)61)25-28(3)4/h9-14,17-20,28-29,32-36,38H,7-8,15-16,21-27H2,1-6H3,(H2,46,54)(H,47,55)(H,48,57)(H,51,56)(H,60,61)(H2,49,50,62)
InChI Key IKFBCVDNSQTTTF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H66N8O9
Molecular Weight 863.10 g/mol
Exact Mass 862.49527571 g/mol
Topological Polar Surface Area (TPSA) 249.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 2.26
H-Bond Acceptor 8
H-Bond Donor 7
Rotatable Bonds 15

Synonyms

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DTXSID001335452

2D Structure

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2D Structure of Anabaenopeptin 863a

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7696 76.96%
Caco-2 - 0.8721 87.21%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.4822 48.22%
OATP2B1 inhibitior - 0.5696 56.96%
OATP1B1 inhibitior + 0.8278 82.78%
OATP1B3 inhibitior + 0.9297 92.97%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9342 93.42%
P-glycoprotein inhibitior + 0.7631 76.31%
P-glycoprotein substrate + 0.8791 87.91%
CYP3A4 substrate + 0.7168 71.68%
CYP2C9 substrate + 0.6063 60.63%
CYP2D6 substrate - 0.8663 86.63%
CYP3A4 inhibition - 0.6745 67.45%
CYP2C9 inhibition - 0.7088 70.88%
CYP2C19 inhibition - 0.8144 81.44%
CYP2D6 inhibition - 0.9181 91.81%
CYP1A2 inhibition - 0.9198 91.98%
CYP2C8 inhibition + 0.6757 67.57%
CYP inhibitory promiscuity - 0.9630 96.30%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6396 63.96%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9145 91.45%
Skin irritation - 0.7825 78.25%
Skin corrosion - 0.9348 93.48%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6676 66.76%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.5165 51.65%
skin sensitisation - 0.8814 88.14%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6816 68.16%
Acute Oral Toxicity (c) III 0.6381 63.81%
Estrogen receptor binding + 0.8310 83.10%
Androgen receptor binding + 0.6847 68.47%
Thyroid receptor binding + 0.5936 59.36%
Glucocorticoid receptor binding + 0.6227 62.27%
Aromatase binding + 0.5857 58.57%
PPAR gamma + 0.7924 79.24%
Honey bee toxicity - 0.7743 77.43%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9471 94.71%

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 99.95% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.47% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 99.35% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 96.81% 95.93%
CHEMBL268 P43235 Cathepsin K 96.52% 96.85%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.17% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.10% 93.00%
CHEMBL3837 P07711 Cathepsin L 94.06% 96.61%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.32% 97.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.27% 97.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 92.13% 98.33%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 91.96% 88.42%
CHEMBL4040 P28482 MAP kinase ERK2 91.22% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.46% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.92% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.52% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.01% 90.08%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.84% 93.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.75% 96.47%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.65% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.96% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.85% 100.00%
CHEMBL4208 P20618 Proteasome component C5 86.72% 90.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.68% 95.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.07% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.70% 95.89%
CHEMBL4072 P07858 Cathepsin B 85.65% 93.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.28% 97.14%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 84.24% 98.24%
CHEMBL1075317 P61964 WD repeat-containing protein 5 82.81% 96.33%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.66% 95.83%

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 146684900
LOTUS LTS0169941
wikiData Q105114337