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Anabaenopeptin B1

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 1fd08955-3bed-4a14-9def-459445808c7e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-[[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]-6-(diaminomethylideneamino)hexanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H62N10O9/c1-25(2)34-38(57)47-31(21-18-27-16-19-29(53)20-17-27)39(58)52(4)26(3)35(54)48-33(24-28-12-6-5-7-13-28)36(55)45-22-10-8-14-30(37(56)51-34)49-42(61)50-32(40(59)60)15-9-11-23-46-41(43)44/h5-7,12-13,16-17,19-20,25-26,30-34,53H,8-11,14-15,18,21-24H2,1-4H3,(H,45,55)(H,47,57)(H,48,54)(H,51,56)(H,59,60)(H4,43,44,46)(H2,49,50,61)
InChI Key JYPYUUUIXQVAIG-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C42H62N10O9
Molecular Weight 851.00 g/mol
Exact Mass 850.47012359 g/mol
Topological Polar Surface Area (TPSA) 300.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 0.39
H-Bond Acceptor 9
H-Bond Donor 10
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Anabaenopeptin B1

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 - 0.8683 86.83%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6008 60.08%
OATP2B1 inhibitior - 0.5705 57.05%
OATP1B1 inhibitior + 0.8420 84.20%
OATP1B3 inhibitior + 0.9366 93.66%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9305 93.05%
P-glycoprotein inhibitior + 0.7488 74.88%
P-glycoprotein substrate + 0.8859 88.59%
CYP3A4 substrate + 0.7283 72.83%
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 + 0.7249 72.49%
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 - 0.9102 91.02%
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 + 0.6792 67.92%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5429 54.29%
skin sensitisation - 0.8625 86.25%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7199 71.99%
Acute Oral Toxicity (c) III 0.6308 63.08%
Estrogen receptor binding + 0.8226 82.26%
Androgen receptor binding + 0.7400 74.00%
Thyroid receptor binding + 0.6021 60.21%
Glucocorticoid receptor binding + 0.5611 56.11%
Aromatase binding + 0.6118 61.18%
PPAR gamma + 0.7623 76.23%
Honey bee toxicity - 0.7705 77.05%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5200 52.00%
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 99.58% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.11% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.80% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.85% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.41% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.17% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.28% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.71% 93.56%
CHEMBL236 P41143 Delta opioid receptor 93.28% 99.35%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.05% 93.00%
CHEMBL1293287 P14735 Insulin-degrading enzyme 91.94% 88.10%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.71% 97.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.29% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.18% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.06% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.65% 95.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.12% 100.00%
CHEMBL204 P00734 Thrombin 87.72% 96.01%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 87.33% 98.24%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.21% 96.47%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.83% 86.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.93% 95.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.60% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 84.37% 100.00%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 83.53% 100.00%
CHEMBL4616 Q92847 Ghrelin receptor 83.50% 92.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.83% 95.50%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 82.76% 96.67%
CHEMBL4072 P07858 Cathepsin B 82.66% 93.67%
CHEMBL2535 P11166 Glucose transporter 82.52% 98.75%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 82.21% 88.42%
CHEMBL268 P43235 Cathepsin K 81.80% 96.85%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.92% 97.23%
CHEMBL1949 P62937 Cyclophilin A 80.65% 98.57%

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 146684879
LOTUS LTS0026676
wikiData Q105137148