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Aspergillide F

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 3b10b4c0-f7c7-4959-a7ab-5188e65b6c63
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
SMILES (Canonical) CC(C)C(C(=O)NC(C(C)C)C(=O)O)NC(=O)C(C)NC(=O)C(CC1=CC=C(C=C1)O)N
SMILES (Isomeric) C[C@@H](C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)N
InChI InChI=1S/C22H34N4O6/c1-11(2)17(21(30)26-18(12(3)4)22(31)32)25-19(28)13(5)24-20(29)16(23)10-14-6-8-15(27)9-7-14/h6-9,11-13,16-18,27H,10,23H2,1-5H3,(H,24,29)(H,25,28)(H,26,30)(H,31,32)/t13-,16-,17?,18?/m0/s1
InChI Key KPRWCWPEJZZLPQ-WSTOCAFGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C22H34N4O6
Molecular Weight 450.50 g/mol
Exact Mass 450.24783482 g/mol
Topological Polar Surface Area (TPSA) 171.00 Ų
XlogP -1.80
Atomic LogP (AlogP) 0.13
H-Bond Acceptor 6
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

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2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
2-((2-(((2S)-2-(((2S)-2-amino-3-(4-hydroxyphenyl)propanoyl)amino)propanoyl)amino)-3-methylbutanoyl)amino)-3-methylbutanoic acid
RefChem:114822
CHEBI:217445

2D Structure

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2D Structure of Aspergillide F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9620 96.20%
Caco-2 - 0.8218 82.18%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7083 70.83%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9453 94.53%
OATP1B3 inhibitior + 0.9469 94.69%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.5091 50.91%
P-glycoprotein inhibitior - 0.6648 66.48%
P-glycoprotein substrate + 0.6839 68.39%
CYP3A4 substrate - 0.5451 54.51%
CYP2C9 substrate - 0.5951 59.51%
CYP2D6 substrate - 0.7951 79.51%
CYP3A4 inhibition - 0.8237 82.37%
CYP2C9 inhibition - 0.9212 92.12%
CYP2C19 inhibition - 0.8726 87.26%
CYP2D6 inhibition - 0.9574 95.74%
CYP1A2 inhibition - 0.9405 94.05%
CYP2C8 inhibition - 0.8669 86.69%
CYP inhibitory promiscuity - 0.9819 98.19%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7063 70.63%
Carcinogenicity (trinary) Non-required 0.6916 69.16%
Eye corrosion - 0.9951 99.51%
Eye irritation - 0.9711 97.11%
Skin irritation - 0.8337 83.37%
Skin corrosion - 0.9568 95.68%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4679 46.79%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5608 56.08%
skin sensitisation - 0.8813 88.13%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6406 64.06%
Acute Oral Toxicity (c) III 0.6534 65.34%
Estrogen receptor binding + 0.5377 53.77%
Androgen receptor binding + 0.6217 62.17%
Thyroid receptor binding + 0.5542 55.42%
Glucocorticoid receptor binding - 0.5106 51.06%
Aromatase binding - 0.5907 59.07%
PPAR gamma - 0.5284 52.84%
Honey bee toxicity - 0.9598 95.98%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.8100 81.00%
Fish aquatic toxicity + 0.6964 69.64%

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 99.35% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.60% 96.09%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 93.86% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.84% 94.45%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 93.61% 97.23%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 92.91% 92.29%
CHEMBL236 P41143 Delta opioid receptor 91.80% 99.35%
CHEMBL2514 O95665 Neurotensin receptor 2 90.96% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.38% 99.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.55% 97.21%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.39% 93.56%
CHEMBL3308 P55212 Caspase-6 89.28% 97.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 89.08% 93.10%
CHEMBL249 P25103 Neurokinin 1 receptor 88.68% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 88.66% 90.20%
CHEMBL4072 P07858 Cathepsin B 88.23% 93.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.14% 91.11%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.71% 90.93%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.95% 95.50%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.58% 85.00%
CHEMBL301 P24941 Cyclin-dependent kinase 2 84.37% 91.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.68% 95.56%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.95% 90.24%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 82.33% 97.88%
CHEMBL2535 P11166 Glucose transporter 82.32% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.72% 90.71%
CHEMBL1907588 P02708 Acetylcholine receptor; alpha1/beta1/delta/gamma 80.11% 98.33%

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 139591201
LOTUS LTS0248800
wikiData Q105144347