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Anabaenopeptin B

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 758b197b-e55d-4597-9ced-cdbf3a9a7e5b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H60N10O9/c1-24(2)33-37(56)46-30(20-17-26-15-18-28(52)19-16-26)38(57)51(4)25(3)34(53)47-32(23-27-11-6-5-7-12-27)35(54)44-21-9-8-13-29(36(55)50-33)48-41(60)49-31(39(58)59)14-10-22-45-40(42)43/h5-7,11-12,15-16,18-19,24-25,29-33,52H,8-10,13-14,17,20-23H2,1-4H3,(H,44,54)(H,46,56)(H,47,53)(H,50,55)(H,58,59)(H4,42,43,45)(H2,48,49,60)/t25-,29+,30-,31-,32-,33-/m0/s1
InChI Key ZDOVFDLIJJGVQM-APNXPRSCSA-N
Popularity 15 references in papers

Physical and Chemical Properties

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Molecular Formula C41H60N10O9
Molecular Weight 837.00 g/mol
Exact Mass 836.45447353 g/mol
Topological Polar Surface Area (TPSA) 300.00 Ų
XlogP 1.70
Atomic LogP (AlogP) -0.00
H-Bond Acceptor 9
H-Bond Donor 10
Rotatable Bonds 13

Synonyms

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CHEMBL368684
BDBM50089688
(2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid

2D Structure

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2D Structure of Anabaenopeptin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5673 56.73%
Caco-2 - 0.8737 87.37%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6008 60.08%
OATP2B1 inhibitior - 0.5729 57.29%
OATP1B1 inhibitior + 0.8454 84.54%
OATP1B3 inhibitior + 0.9366 93.66%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9304 93.04%
P-glycoprotein inhibitior + 0.7504 75.04%
P-glycoprotein substrate + 0.8868 88.68%
CYP3A4 substrate + 0.7300 73.00%
CYP2C9 substrate + 0.6063 60.63%
CYP2D6 substrate - 0.8418 84.18%
CYP3A4 inhibition - 0.5444 54.44%
CYP2C9 inhibition - 0.7839 78.39%
CYP2C19 inhibition - 0.7960 79.60%
CYP2D6 inhibition - 0.9096 90.96%
CYP1A2 inhibition - 0.8994 89.94%
CYP2C8 inhibition + 0.7092 70.92%
CYP inhibitory promiscuity - 0.9697 96.97%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.6237 62.37%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.9114 91.14%
Skin irritation - 0.7657 76.57%
Skin corrosion - 0.9297 92.97%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6632 66.32%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5236 52.36%
skin sensitisation - 0.8625 86.25%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7262 72.62%
Acute Oral Toxicity (c) III 0.6308 63.08%
Estrogen receptor binding + 0.8046 80.46%
Androgen receptor binding + 0.7347 73.47%
Thyroid receptor binding + 0.5904 59.04%
Glucocorticoid receptor binding + 0.5429 54.29%
Aromatase binding + 0.6018 60.18%
PPAR gamma + 0.7530 75.30%
Honey bee toxicity - 0.7796 77.96%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8330 83.30%

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 99.57% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 98.09% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.62% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.01% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.75% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.94% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.23% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.99% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.62% 93.00%
CHEMBL1293287 P14735 Insulin-degrading enzyme 92.31% 88.10%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.17% 97.64%
CHEMBL236 P41143 Delta opioid receptor 91.94% 99.35%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.29% 95.89%
CHEMBL204 P00734 Thrombin 90.25% 96.01%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.16% 99.17%
CHEMBL4072 P07858 Cathepsin B 89.51% 93.67%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.71% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.65% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.88% 86.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.61% 96.47%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.75% 95.00%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 85.37% 96.67%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.25% 82.69%
CHEMBL4608 P33032 Melanocortin receptor 5 84.97% 97.00%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 84.33% 88.42%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.90% 100.00%
CHEMBL4616 Q92847 Ghrelin receptor 83.86% 92.00%
CHEMBL2514 O95665 Neurotensin receptor 2 83.76% 100.00%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 83.53% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.83% 95.50%
CHEMBL2535 P11166 Glucose transporter 82.48% 98.75%
CHEMBL268 P43235 Cathepsin K 81.81% 96.85%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 81.17% 96.03%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 80.89% 98.24%

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 10418061
LOTUS LTS0270901
wikiData Q77278518