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Anabaenopeptin 933

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 7a869535-e358-400c-bc5d-d12f2e7de29b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-[[6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-3-(2-methylsulfinylethyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H63N7O11S/c1-29(2)40-44(60)50-37(23-17-30-13-19-33(55)20-14-30)45(61)54(3)39(24-18-31-15-21-34(56)22-16-31)43(59)49-36(25-27-66(4)65)41(57)48-26-9-8-12-35(42(58)53-40)51-47(64)52-38(46(62)63)28-32-10-6-5-7-11-32/h5-7,10-11,13-16,19-22,29,35-40,55-56H,8-9,12,17-18,23-28H2,1-4H3,(H,48,57)(H,49,59)(H,50,60)(H,53,58)(H,62,63)(H2,51,52,64)
InChI Key DRUCHRUYJBMRNS-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C47H63N7O11S
Molecular Weight 934.10 g/mol
Exact Mass 933.43062702 g/mol
Topological Polar Surface Area (TPSA) 292.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.03
H-Bond Acceptor 10
H-Bond Donor 9
Rotatable Bonds 15

Synonyms

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DTXSID901047228

2D Structure

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2D Structure of Anabaenopeptin 933

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8050 80.50%
Caco-2 - 0.8737 87.37%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4580 45.80%
OATP2B1 inhibitior - 0.7109 71.09%
OATP1B1 inhibitior + 0.8265 82.65%
OATP1B3 inhibitior + 0.9301 93.01%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9174 91.74%
P-glycoprotein inhibitior + 0.7493 74.93%
P-glycoprotein substrate + 0.8536 85.36%
CYP3A4 substrate + 0.7205 72.05%
CYP2C9 substrate + 0.6054 60.54%
CYP2D6 substrate - 0.8510 85.10%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition - 0.7580 75.80%
CYP2C19 inhibition - 0.7875 78.75%
CYP2D6 inhibition - 0.8685 86.85%
CYP1A2 inhibition - 0.8606 86.06%
CYP2C8 inhibition + 0.7374 73.74%
CYP inhibitory promiscuity - 0.9589 95.89%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.6000 60.00%
Carcinogenicity (trinary) Non-required 0.6144 61.44%
Eye corrosion - 0.9830 98.30%
Eye irritation - 0.9070 90.70%
Skin irritation - 0.7700 77.00%
Skin corrosion - 0.9246 92.46%
Ames mutagenesis - 0.7254 72.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6642 66.42%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.5196 51.96%
skin sensitisation - 0.8519 85.19%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7986 79.86%
Acute Oral Toxicity (c) III 0.6149 61.49%
Estrogen receptor binding + 0.8103 81.03%
Androgen receptor binding + 0.7719 77.19%
Thyroid receptor binding + 0.5986 59.86%
Glucocorticoid receptor binding + 0.6108 61.08%
Aromatase binding + 0.5661 56.61%
PPAR gamma + 0.7866 78.66%
Honey bee toxicity - 0.7664 76.64%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9550 95.50%

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 99.94% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.35% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.68% 95.93%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.89% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.85% 94.45%
CHEMBL268 P43235 Cathepsin K 94.50% 96.85%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.50% 97.64%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.29% 91.11%
CHEMBL4072 P07858 Cathepsin B 91.38% 93.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.22% 93.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.26% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.87% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.89% 85.14%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.79% 95.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.74% 94.62%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 87.60% 94.23%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 87.33% 92.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.95% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.06% 95.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.75% 90.71%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.20% 88.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.94% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.47% 97.14%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.33% 98.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.98% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.91% 99.17%
CHEMBL236 P41143 Delta opioid receptor 81.78% 99.35%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.70% 99.15%
CHEMBL259 P32245 Melanocortin receptor 4 80.49% 95.38%

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 146684891
LOTUS LTS0025919
wikiData Q104203221