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Pompanopeptin 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 2a387e9b-e363-4dc4-a857-1a3c71d3b44d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S,3S)-2-[[(3S,6S,9S,12S,15R)-6-[4-(4-hydroxyphenyl)butyl]-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H71N7O11/c1-6-32(4)44(50(67)68)57-51(69)55-39-12-9-10-30-52-45(62)40(28-20-34-16-24-37(60)25-17-34)53-47(64)42(13-8-7-11-33-14-22-36(59)23-15-33)58(5)49(66)41(29-21-35-18-26-38(61)27-19-35)54-48(65)43(31(2)3)56-46(39)63/h14-19,22-27,31-32,39-44,59-61H,6-13,20-21,28-30H2,1-5H3,(H,52,62)(H,53,64)(H,54,65)(H,56,63)(H,67,68)(H2,55,57,69)/t32-,39+,40-,41-,42-,43-,44-/m0/s1
InChI Key CQFDBEAGHPQKOL-IBPDFIATSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C51H71N7O11
Molecular Weight 958.10 g/mol
Exact Mass 957.52115611 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 4.19
H-Bond Acceptor 10
H-Bond Donor 10
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Pompanopeptin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7842 78.42%
Caco-2 - 0.8691 86.91%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5973 59.73%
OATP2B1 inhibitior - 0.7101 71.01%
OATP1B1 inhibitior + 0.8220 82.20%
OATP1B3 inhibitior + 0.9238 92.38%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9049 90.49%
P-glycoprotein inhibitior + 0.7498 74.98%
P-glycoprotein substrate + 0.8634 86.34%
CYP3A4 substrate + 0.7024 70.24%
CYP2C9 substrate + 0.6075 60.75%
CYP2D6 substrate - 0.8531 85.31%
CYP3A4 inhibition + 0.7004 70.04%
CYP2C9 inhibition - 0.6705 67.05%
CYP2C19 inhibition - 0.7166 71.66%
CYP2D6 inhibition - 0.8761 87.61%
CYP1A2 inhibition - 0.9339 93.39%
CYP2C8 inhibition + 0.6651 66.51%
CYP inhibitory promiscuity - 0.8583 85.83%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.6654 66.54%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9058 90.58%
Skin irritation - 0.7880 78.80%
Skin corrosion - 0.9353 93.53%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4418 44.18%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.6429 64.29%
skin sensitisation - 0.8881 88.81%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8360 83.60%
Acute Oral Toxicity (c) III 0.6765 67.65%
Estrogen receptor binding + 0.8065 80.65%
Androgen receptor binding + 0.7486 74.86%
Thyroid receptor binding + 0.5785 57.85%
Glucocorticoid receptor binding + 0.5742 57.42%
Aromatase binding + 0.5751 57.51%
PPAR gamma + 0.7719 77.19%
Honey bee toxicity - 0.8299 82.99%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9808 98.08%

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 99.14% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.92% 94.45%
CHEMBL268 P43235 Cathepsin K 95.74% 96.85%
CHEMBL4072 P07858 Cathepsin B 95.39% 93.67%
CHEMBL226 P30542 Adenosine A1 receptor 95.15% 95.93%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.66% 90.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.98% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.10% 90.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.46% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.74% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.72% 97.09%
CHEMBL2514 O95665 Neurotensin receptor 2 89.04% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.94% 95.89%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.70% 99.18%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.47% 91.11%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.47% 95.00%
CHEMBL3202 P48147 Prolyl endopeptidase 84.51% 90.65%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.99% 97.25%
CHEMBL1949 P62937 Cyclophilin A 82.84% 98.57%
CHEMBL1075317 P61964 WD repeat-containing protein 5 82.50% 96.33%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.78% 88.56%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.74% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.67% 89.00%
CHEMBL255 P29275 Adenosine A2b receptor 81.60% 98.59%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.55% 94.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.27% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.76% 96.90%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.29% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.10% 95.56%

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 24829364
LOTUS LTS0096992
wikiData Q77574358