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Pheganomycin

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 4967421a-c7f2-4e61-ab43-0de9423eb0c3
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(diaminomethylideneamino)-2-[3,5-dihydroxy-4-(hydroxymethyl)phenyl]acetyl]amino]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]amino]hexanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H42N8O9/c1-26(2,3)20(23(41)31-14(24(42)43)6-4-5-7-27)34-21(39)15(10-18(28)38)32-22(40)19(33-25(29)30)12-8-16(36)13(11-35)17(37)9-12/h8-9,14-15,19-20,35-37H,4-7,10-11,27H2,1-3H3,(H2,28,38)(H,31,41)(H,32,40)(H,34,39)(H,42,43)(H4,29,30,33)/t14-,15-,19-,20+/m0/s1
InChI Key CSPZNWQQHHLHIY-HZVDNRATSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C26H42N8O9
Molecular Weight 610.70 g/mol
Exact Mass 610.30747495 g/mol
Topological Polar Surface Area (TPSA) 319.00 Ų
XlogP -4.30
Atomic LogP (AlogP) -2.51
H-Bond Acceptor 10
H-Bond Donor 11
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Pheganomycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8348 83.48%
Caco-2 - 0.8852 88.52%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8106 81.06%
OATP2B1 inhibitior - 0.8555 85.55%
OATP1B1 inhibitior + 0.8555 85.55%
OATP1B3 inhibitior + 0.9400 94.00%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.6553 65.53%
P-glycoprotein inhibitior + 0.6370 63.70%
P-glycoprotein substrate + 0.7022 70.22%
CYP3A4 substrate + 0.6023 60.23%
CYP2C9 substrate - 0.6126 61.26%
CYP2D6 substrate - 0.8129 81.29%
CYP3A4 inhibition - 0.9147 91.47%
CYP2C9 inhibition - 0.8697 86.97%
CYP2C19 inhibition - 0.7763 77.63%
CYP2D6 inhibition - 0.8934 89.34%
CYP1A2 inhibition - 0.7903 79.03%
CYP2C8 inhibition - 0.6424 64.24%
CYP inhibitory promiscuity - 0.9603 96.03%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.7411 74.11%
Carcinogenicity (trinary) Non-required 0.6413 64.13%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9335 93.35%
Skin irritation - 0.7804 78.04%
Skin corrosion - 0.9304 93.04%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5776 57.76%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8274 82.74%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.8177 81.77%
Acute Oral Toxicity (c) III 0.6352 63.52%
Estrogen receptor binding + 0.6955 69.55%
Androgen receptor binding + 0.7470 74.70%
Thyroid receptor binding + 0.5492 54.92%
Glucocorticoid receptor binding + 0.5681 56.81%
Aromatase binding + 0.6819 68.19%
PPAR gamma + 0.7033 70.33%
Honey bee toxicity - 0.8860 88.60%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity - 0.4032 40.32%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.86% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.73% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 98.70% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.00% 99.17%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 97.00% 97.23%
CHEMBL1255126 O15151 Protein Mdm4 94.63% 90.20%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.61% 93.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 94.11% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.92% 96.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.76% 97.21%
CHEMBL236 P41143 Delta opioid receptor 91.79% 99.35%
CHEMBL2514 O95665 Neurotensin receptor 2 91.12% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.79% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.77% 99.15%
CHEMBL4581 P52732 Kinesin-like protein 1 89.75% 93.18%
CHEMBL5028 O14672 ADAM10 87.23% 97.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.78% 96.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.09% 90.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.95% 96.90%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.84% 98.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.80% 96.00%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 84.26% 98.94%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.22% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.19% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.87% 95.17%
CHEMBL3776 Q14790 Caspase-8 82.74% 97.06%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.33% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 81.07% 94.73%
CHEMBL4015 P41597 C-C chemokine receptor type 2 80.84% 98.57%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.80% 95.50%

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 101876632
LOTUS LTS0274371
wikiData Q104969495