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Anabaenopeptin 807

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 07dfef89-b1ab-478b-a081-2e9535bf630b
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-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H61N7O9/c1-7-25(3)34-39(54)44-32(22-19-28-17-20-30(50)21-18-28)40(55)49(6)27(5)36(51)45-33(24-29-14-10-9-11-15-29)37(52)43-23-13-12-16-31(38(53)47-34)46-42(58)48-35(41(56)57)26(4)8-2/h9-11,14-15,17-18,20-21,25-27,31-35,50H,7-8,12-13,16,19,22-24H2,1-6H3,(H,43,52)(H,44,54)(H,45,51)(H,47,53)(H,56,57)(H2,46,48,58)
InChI Key DOYBAFJOBDCILF-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C42H61N7O9
Molecular Weight 808.00 g/mol
Exact Mass 807.45307655 g/mol
Topological Polar Surface Area (TPSA) 235.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 2.38
H-Bond Acceptor 8
H-Bond Donor 8
Rotatable Bonds 12

Synonyms

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DTXSID801047213

2D Structure

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2D Structure of Anabaenopeptin 807

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5902 59.02%
Caco-2 - 0.8649 86.49%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6587 65.87%
OATP2B1 inhibitior + 0.5657 56.57%
OATP1B1 inhibitior + 0.8298 82.98%
OATP1B3 inhibitior + 0.9287 92.87%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9006 90.06%
P-glycoprotein inhibitior + 0.7558 75.58%
P-glycoprotein substrate + 0.8657 86.57%
CYP3A4 substrate + 0.7055 70.55%
CYP2C9 substrate + 0.6075 60.75%
CYP2D6 substrate - 0.8531 85.31%
CYP3A4 inhibition + 0.5817 58.17%
CYP2C9 inhibition - 0.6743 67.43%
CYP2C19 inhibition - 0.7511 75.11%
CYP2D6 inhibition - 0.8962 89.62%
CYP1A2 inhibition - 0.9383 93.83%
CYP2C8 inhibition + 0.7051 70.51%
CYP inhibitory promiscuity - 0.8713 87.13%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.6532 65.32%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9160 91.60%
Skin irritation - 0.7878 78.78%
Skin corrosion - 0.9390 93.90%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4440 44.40%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5856 58.56%
skin sensitisation - 0.8947 89.47%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7183 71.83%
Acute Oral Toxicity (c) III 0.6646 66.46%
Estrogen receptor binding + 0.8262 82.62%
Androgen receptor binding + 0.7483 74.83%
Thyroid receptor binding + 0.5734 57.34%
Glucocorticoid receptor binding + 0.6165 61.65%
Aromatase binding + 0.5948 59.48%
PPAR gamma + 0.7421 74.21%
Honey bee toxicity - 0.7894 78.94%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9462 94.62%

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 99.90% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.64% 96.09%
CHEMBL268 P43235 Cathepsin K 96.00% 96.85%
CHEMBL226 P30542 Adenosine A1 receptor 95.05% 95.93%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.49% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.74% 97.09%
CHEMBL4072 P07858 Cathepsin B 91.29% 93.67%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 90.31% 92.67%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.22% 97.64%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.79% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.92% 93.00%
CHEMBL4616 Q92847 Ghrelin receptor 88.55% 92.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.00% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.39% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.09% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.42% 95.89%
CHEMBL1293287 P14735 Insulin-degrading enzyme 84.38% 88.10%
CHEMBL4208 P20618 Proteasome component C5 84.26% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.24% 94.45%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.85% 94.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.96% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.81% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.39% 100.00%
CHEMBL2535 P11166 Glucose transporter 82.17% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.08% 86.33%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.07% 90.93%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.02% 95.50%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.57% 99.18%
CHEMBL3202 P48147 Prolyl endopeptidase 81.34% 90.65%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.40% 96.37%

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 146684830
LOTUS LTS0057859
wikiData Q104246152