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Basidioferrin

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 8c63466a-4fe7-4cca-b109-c7c37c42005b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name 5-[acetyl(hydroxy)amino]-2-[[5-[acetyl(hydroxy)amino]-2-[[5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]pentanoyl]amino]pentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H38N6O10/c1-13(28)25(35)10-4-7-16(22)19(31)23-17(8-5-11-26(36)14(2)29)20(32)24-18(21(33)34)9-6-12-27(37)15(3)30/h16-18,35-37H,4-12,22H2,1-3H3,(H,23,31)(H,24,32)(H,33,34)
InChI Key URZSBXLQDOXBNC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H38N6O10
Molecular Weight 534.60 g/mol
Exact Mass 534.26494143 g/mol
Topological Polar Surface Area (TPSA) 243.00 Ų
XlogP -5.40
Atomic LogP (AlogP) -1.58
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 17

Synonyms

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5-[acetyl(hydroxy)amino]-2-[[5-[acetyl(hydroxy)amino]-2-[[5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]pentanoyl]amino]pentanoic acid
2-((2-((2-amino-1-hydroxy-5-(N-hydroxyacetamido)pentylidene)amino)-1-hydroxy-5-(N-hydroxyacetamido)pentylidene)amino)-5-(N-hydroxyacetamido)pentanoate
2-[(2-{[2-amino-1-hydroxy-5-(N-hydroxyacetamido)pentylidene]amino}-1-hydroxy-5-(N-hydroxyacetamido)pentylidene)amino]-5-(N-hydroxyacetamido)pentanoate
5-(acetyl(hydroxy)amino)-2-((5-(acetyl(hydroxy)amino)-2-((5-(acetyl(hydroxy)amino)-2-aminopentanoyl)amino)pentanoyl)amino)pentanoic acid
RefChem:116629
CHEBI:219634

2D Structure

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2D Structure of Basidioferrin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8540 85.40%
Caco-2 - 0.8754 87.54%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5776 57.76%
OATP2B1 inhibitior - 0.7165 71.65%
OATP1B1 inhibitior + 0.9439 94.39%
OATP1B3 inhibitior + 0.9407 94.07%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.8058 80.58%
P-glycoprotein inhibitior - 0.4319 43.19%
P-glycoprotein substrate - 0.7141 71.41%
CYP3A4 substrate + 0.5120 51.20%
CYP2C9 substrate - 0.8036 80.36%
CYP2D6 substrate - 0.8220 82.20%
CYP3A4 inhibition - 0.7583 75.83%
CYP2C9 inhibition - 0.8342 83.42%
CYP2C19 inhibition - 0.8122 81.22%
CYP2D6 inhibition - 0.9217 92.17%
CYP1A2 inhibition - 0.8871 88.71%
CYP2C8 inhibition - 0.9546 95.46%
CYP inhibitory promiscuity - 0.9875 98.75%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.5500 55.00%
Carcinogenicity (trinary) Non-required 0.4676 46.76%
Eye corrosion - 0.9762 97.62%
Eye irritation - 0.9280 92.80%
Skin irritation - 0.7806 78.06%
Skin corrosion - 0.9289 92.89%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6886 68.86%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.6698 66.98%
skin sensitisation - 0.8578 85.78%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.5094 50.94%
Acute Oral Toxicity (c) III 0.6105 61.05%
Estrogen receptor binding + 0.7042 70.42%
Androgen receptor binding + 0.5653 56.53%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5738 57.38%
Aromatase binding + 0.5573 55.73%
PPAR gamma + 0.5529 55.29%
Honey bee toxicity - 0.9356 93.56%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.8300 83.00%
Fish aquatic toxicity - 0.7334 73.34%

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
CHEMBL236 P41143 Delta opioid receptor 97.29% 99.35%
CHEMBL2581 P07339 Cathepsin D 96.09% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.91% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.26% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.64% 99.17%
CHEMBL2514 O95665 Neurotensin receptor 2 92.91% 100.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 91.80% 92.29%
CHEMBL221 P23219 Cyclooxygenase-1 91.19% 90.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 90.31% 98.33%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 89.53% 93.10%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.40% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.54% 96.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.36% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.05% 91.19%
CHEMBL1255126 O15151 Protein Mdm4 85.72% 90.20%
CHEMBL237 P41145 Kappa opioid receptor 84.93% 98.10%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.22% 100.00%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 83.49% 97.86%
CHEMBL3018 Q9Y5Y6 Matriptase 82.08% 98.33%
CHEMBL4040 P28482 MAP kinase ERK2 82.04% 83.82%
CHEMBL1795117 Q8TEK3 Histone-lysine N-methyltransferase, H3 lysine-79 specific 81.96% 93.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.83% 94.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.58% 94.45%
CHEMBL5028 O14672 ADAM10 81.19% 97.50%
CHEMBL3629 P68400 Casein kinase II alpha 81.15% 98.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.74% 100.00%

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 14824596
LOTUS LTS0050918
wikiData Q105278088