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Acidiphilamide A

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 8eb95766-8eb8-4a6d-a95a-b06de1df8c88
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S,3S)-2-[[(2S)-2-(butanoylamino)-3-phenylpropanoyl]amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methylpentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H39N3O4/c1-4-12-25(33)30-24(18-22-15-10-7-11-16-22)27(34)31-26(20(3)5-2)28(35)29-23(19-32)17-21-13-8-6-9-14-21/h6-11,13-16,20,23-24,26,32H,4-5,12,17-19H2,1-3H3,(H,29,35)(H,30,33)(H,31,34)/t20-,23-,24-,26-/m0/s1
InChI Key AMGKYMHWPUSUDA-VIRINCGLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H39N3O4
Molecular Weight 481.60 g/mol
Exact Mass 481.29405673 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.76
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 14

Synonyms

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(2S,3S)-2-[[(2S)-2-(butanoylamino)-3-phenylpropanoyl]amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methylpentanamide
(2S,3S)-2-(((2S)-1-hydroxy-2-((1-hydroxybutylidene)amino)-3-phenylpropylidene)amino)-N-((2S)-1-hydroxy-3-phenylpropan-2-yl)-3-methylpentanimidate
(2S,3S)-2-(((2S)-2-(butanoylamino)-3-phenylpropanoyl)amino)-N-((2S)-1-hydroxy-3-phenylpropan-2-yl)-3-methylpentanamide
(2S,3S)-2-{[(2S)-1-hydroxy-2-[(1-hydroxybutylidene)amino]-3-phenylpropylidene]amino}-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methylpentanimidate
RefChem:109250
CHEMBL4562202
CHEBI:223093

2D Structure

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2D Structure of Acidiphilamide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9496 94.96%
Caco-2 - 0.8174 81.74%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8076 80.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8553 85.53%
OATP1B3 inhibitior + 0.9344 93.44%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8899 88.99%
BSEP inhibitior + 0.9107 91.07%
P-glycoprotein inhibitior + 0.7303 73.03%
P-glycoprotein substrate + 0.5889 58.89%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate + 0.6084 60.84%
CYP2D6 substrate - 0.8254 82.54%
CYP3A4 inhibition + 0.8053 80.53%
CYP2C9 inhibition - 0.8561 85.61%
CYP2C19 inhibition - 0.7241 72.41%
CYP2D6 inhibition - 0.7355 73.55%
CYP1A2 inhibition - 0.9612 96.12%
CYP2C8 inhibition - 0.7640 76.40%
CYP inhibitory promiscuity - 0.8823 88.23%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.7294 72.94%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9780 97.80%
Skin irritation - 0.8713 87.13%
Skin corrosion - 0.9616 96.16%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7960 79.60%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.6059 60.59%
skin sensitisation - 0.9397 93.97%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.4591 45.91%
Acute Oral Toxicity (c) III 0.7008 70.08%
Estrogen receptor binding + 0.5631 56.31%
Androgen receptor binding - 0.5543 55.43%
Thyroid receptor binding - 0.6265 62.65%
Glucocorticoid receptor binding - 0.4770 47.70%
Aromatase binding - 0.6497 64.97%
PPAR gamma + 0.6073 60.73%
Honey bee toxicity - 0.9600 96.00%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.8856 88.56%

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 99.85% 98.95%
CHEMBL3837 P07711 Cathepsin L 95.12% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.97% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 94.21% 90.17%
CHEMBL1255126 O15151 Protein Mdm4 93.61% 90.20%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 91.61% 97.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.37% 95.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.66% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.06% 96.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 86.82% 98.33%
CHEMBL2535 P11166 Glucose transporter 86.36% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.78% 95.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.23% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.84% 96.95%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 83.20% 89.33%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.53% 91.71%
CHEMBL340 P08684 Cytochrome P450 3A4 82.15% 91.19%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.10% 91.11%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.99% 92.08%
CHEMBL2327 P21452 Neurokinin 2 receptor 81.75% 98.89%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 81.69% 96.67%
CHEMBL4040 P28482 MAP kinase ERK2 80.13% 83.82%

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 145720799
LOTUS LTS0111923
wikiData Q104914610