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Anabaenopeptin 882

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 659acac2-6ce9-42db-8b27-cc60a9f8251b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-[[3-benzyl-12-butan-2-yl-10-methyl-6-[2-(methylamino)-2-oxoethyl]-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H62N8O9/c1-5-30(2)40-45(61)55(4)38(25-24-31-17-9-6-10-18-31)44(60)51-36(29-39(56)48-3)43(59)50-35(27-32-19-11-7-12-20-32)41(57)49-26-16-15-23-34(42(58)54-40)52-47(64)53-37(46(62)63)28-33-21-13-8-14-22-33/h6-14,17-22,30,34-38,40H,5,15-16,23-29H2,1-4H3,(H,48,56)(H,49,57)(H,50,59)(H,51,60)(H,54,58)(H,62,63)(H2,52,53,64)
InChI Key JVTHGOZICQCMEX-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C47H62N8O9
Molecular Weight 883.00 g/mol
Exact Mass 882.46397559 g/mol
Topological Polar Surface Area (TPSA) 244.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 1.99
H-Bond Acceptor 8
H-Bond Donor 8
Rotatable Bonds 14

Synonyms

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DTXSID501335621

2D Structure

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2D Structure of Anabaenopeptin 882

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5502 55.02%
Caco-2 - 0.8729 87.29%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5462 54.62%
OATP2B1 inhibitior - 0.5712 57.12%
OATP1B1 inhibitior + 0.8298 82.98%
OATP1B3 inhibitior + 0.9206 92.06%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9145 91.45%
P-glycoprotein inhibitior + 0.7676 76.76%
P-glycoprotein substrate + 0.8264 82.64%
CYP3A4 substrate + 0.7146 71.46%
CYP2C9 substrate + 0.6017 60.17%
CYP2D6 substrate - 0.8656 86.56%
CYP3A4 inhibition - 0.7682 76.82%
CYP2C9 inhibition - 0.7209 72.09%
CYP2C19 inhibition - 0.8351 83.51%
CYP2D6 inhibition - 0.9162 91.62%
CYP1A2 inhibition - 0.9314 93.14%
CYP2C8 inhibition + 0.6383 63.83%
CYP inhibitory promiscuity - 0.9293 92.93%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6766 67.66%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9152 91.52%
Skin irritation - 0.7841 78.41%
Skin corrosion - 0.9399 93.99%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6456 64.56%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.5290 52.90%
skin sensitisation - 0.8825 88.25%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.6936 69.36%
Acute Oral Toxicity (c) III 0.6331 63.31%
Estrogen receptor binding + 0.8047 80.47%
Androgen receptor binding + 0.6772 67.72%
Thyroid receptor binding + 0.5895 58.95%
Glucocorticoid receptor binding + 0.6462 64.62%
Aromatase binding + 0.5572 55.72%
PPAR gamma + 0.7859 78.59%
Honey bee toxicity - 0.7613 76.13%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9494 94.94%

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 99.93% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 98.17% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.04% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.04% 94.45%
CHEMBL4072 P07858 Cathepsin B 95.61% 93.67%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.30% 97.64%
CHEMBL226 P30542 Adenosine A1 receptor 94.85% 95.93%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 94.65% 98.33%
CHEMBL4040 P28482 MAP kinase ERK2 94.16% 83.82%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 90.20% 95.00%
CHEMBL255 P29275 Adenosine A2b receptor 89.85% 98.59%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 89.34% 88.42%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.92% 93.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 88.27% 92.67%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.13% 90.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.55% 97.14%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 87.53% 98.24%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.44% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.71% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.69% 97.09%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 86.53% 87.50%
CHEMBL268 P43235 Cathepsin K 85.11% 96.85%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.56% 90.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.61% 93.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.18% 93.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.21% 92.88%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 82.08% 89.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.60% 92.62%
CHEMBL2327 P21452 Neurokinin 2 receptor 81.40% 98.89%
CHEMBL3837 P07711 Cathepsin L 80.58% 96.61%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.56% 96.47%

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 146684899
LOTUS LTS0035452
wikiData Q105135942