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Simplicilliumtide 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 c40d9369-e502-46e6-a875-6ee13d63e21e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S)-2-[[(2R)-2-[(2-acetamido-3-methylbutanoyl)-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
SMILES (Canonical) CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)N(C)C(=O)C(C(C)C)NC(=O)C
SMILES (Isomeric) CC(C)C[C@@H](C(=O)O)NC(=O)[C@@H](CC1=CC=CC=C1)N(C)C(=O)C(C(C)C)NC(=O)C
InChI InChI=1S/C23H35N3O5/c1-14(2)12-18(23(30)31)25-21(28)19(13-17-10-8-7-9-11-17)26(6)22(29)20(15(3)4)24-16(5)27/h7-11,14-15,18-20H,12-13H2,1-6H3,(H,24,27)(H,25,28)(H,30,31)/t18-,19+,20?/m0/s1
InChI Key OAPXADPUGXUVNF-ABZYKWASSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H35N3O5
Molecular Weight 433.50 g/mol
Exact Mass 433.25767123 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 1.83
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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(2S)-2-[[(2R)-2-[(2-acetamido-3-methylbutanoyl)-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
(2S)-2-(((2R)-1-hydroxy-2-(2-((1-hydroxyethylidene)amino)-N,3-dimethylbutanamido)-3-phenylpropylidene)amino)-4-methylpentanoate
(2S)-2-(((2R)-2-((2-acetamido-3-methylbutanoyl)-methylamino)-3-phenylpropanoyl)amino)-4-methylpentanoic acid
(2S)-2-{[(2R)-1-hydroxy-2-{2-[(1-hydroxyethylidene)amino]-N,3-dimethylbutanamido}-3-phenylpropylidene]amino}-4-methylpentanoate
RefChem:183123
CHEBI:209571

2D Structure

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2D Structure of Simplicilliumtide F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7725 77.25%
Caco-2 - 0.7041 70.41%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5875 58.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8940 89.40%
OATP1B3 inhibitior + 0.9379 93.79%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.6391 63.91%
P-glycoprotein inhibitior - 0.5376 53.76%
P-glycoprotein substrate + 0.7644 76.44%
CYP3A4 substrate + 0.5860 58.60%
CYP2C9 substrate + 0.6457 64.57%
CYP2D6 substrate - 0.8611 86.11%
CYP3A4 inhibition - 0.7475 74.75%
CYP2C9 inhibition - 0.9302 93.02%
CYP2C19 inhibition - 0.7074 70.74%
CYP2D6 inhibition - 0.9386 93.86%
CYP1A2 inhibition - 0.9161 91.61%
CYP2C8 inhibition - 0.9047 90.47%
CYP inhibitory promiscuity - 0.9902 99.02%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7020 70.20%
Carcinogenicity (trinary) Non-required 0.7088 70.88%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9901 99.01%
Skin irritation - 0.8105 81.05%
Skin corrosion - 0.9538 95.38%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6881 68.81%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.5732 57.32%
skin sensitisation - 0.9011 90.11%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8212 82.12%
Nephrotoxicity + 0.5137 51.37%
Acute Oral Toxicity (c) III 0.5613 56.13%
Estrogen receptor binding - 0.5841 58.41%
Androgen receptor binding - 0.4926 49.26%
Thyroid receptor binding - 0.5470 54.70%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding - 0.7016 70.16%
PPAR gamma - 0.5600 56.00%
Honey bee toxicity - 0.8838 88.38%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9171 91.71%

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 99.82% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.29% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 98.34% 90.17%
CHEMBL4072 P07858 Cathepsin B 98.28% 93.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.29% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.62% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.48% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.74% 95.56%
CHEMBL1255126 O15151 Protein Mdm4 89.56% 90.20%
CHEMBL3308 P55212 Caspase-6 89.37% 97.56%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 89.25% 92.80%
CHEMBL3401 O75469 Pregnane X receptor 89.22% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.41% 95.50%
CHEMBL268 P43235 Cathepsin K 85.56% 96.85%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.19% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.74% 98.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.23% 93.00%
CHEMBL5028 O14672 ADAM10 84.05% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.64% 97.14%
CHEMBL4208 P20618 Proteasome component C5 82.62% 90.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.23% 90.24%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.00% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.83% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 80.64% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.04% 95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139586983
LOTUS LTS0149874
wikiData Q77518786