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Acidiphilamide E

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 bf63099b-518d-4b83-9155-2a98f4904cbd
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S,3S)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylpentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H41N3O5S/c1-6-17(4)23(25(33)26-19(15-29)11-12-34-5)28-24(32)21(27-22(31)13-16(2)3)14-18-7-9-20(30)10-8-18/h7-10,16-17,19,21,23,29-30H,6,11-15H2,1-5H3,(H,26,33)(H,27,31)(H,28,32)/t17-,19-,21-,23-/m0/s1
InChI Key HIXISXYUWMIRCH-JQIPMYIQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H41N3O5S
Molecular Weight 495.70 g/mol
Exact Mass 495.27669259 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 2.23
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 15

Synonyms

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(2S,3S)-2-(((2S)-1-hydroxy-2-((1-hydroxy-3-methylbutylidene)amino)-3-(4-hydroxyphenyl)propylidene)amino)-N-((2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl)-3-methylpentanimidate
(2S,3S)-2-(((2S)-1-hydroxy-2-((1-hydroxy-3-methylbutylidene)amino)-3-(4-hydroxyphenyl)propylidene)amino)-N-((2S)-1-hydroxy-4-(methylsulphanyl)butan-2-yl)-3-methylpentanimidate
(2S,3S)-2-(((2S)-1-hydroxy-2-((1-hydroxy-3-methylbutylidene)amino)-3-(4-hydroxyphenyl)propylidene)amino)-N-((2S)-1-hydroxy-4-(methylsulphanyl)butan-2-yl)-3-methylpentanimidic acid
(2S,3S)-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-3-(4-hydroxyphenyl)propylidene]amino}-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-3-methylpentanimidate
(2S,3S)-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-3-(4-hydroxyphenyl)propylidene]amino}-N-[(2S)-1-hydroxy-4-(methylsulphanyl)butan-2-yl]-3-methylpentanimidate
(2S,3S)-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-3-(4-hydroxyphenyl)propylidene]amino}-N-[(2S)-1-hydroxy-4-(methylsulphanyl)butan-2-yl]-3-methylpentanimidic acid
(2S,3S)-N-((2S)-1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(((2S)-3-(4-hydroxyphenyl)-2-(3-methylbutanoylamino)propanoyl)amino)-3-methylpentanamide
(2S,3S)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylpentanamide
RefChem:109254
CHEMBL4528688
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Acidiphilamide E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9803 98.03%
Caco-2 - 0.8618 86.18%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8277 82.77%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8046 80.46%
OATP1B3 inhibitior + 0.9298 92.98%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8381 83.81%
P-glycoprotein inhibitior + 0.5737 57.37%
P-glycoprotein substrate + 0.7417 74.17%
CYP3A4 substrate + 0.5997 59.97%
CYP2C9 substrate + 0.6039 60.39%
CYP2D6 substrate - 0.8221 82.21%
CYP3A4 inhibition - 0.6290 62.90%
CYP2C9 inhibition - 0.8678 86.78%
CYP2C19 inhibition - 0.7478 74.78%
CYP2D6 inhibition - 0.7627 76.27%
CYP1A2 inhibition - 0.8738 87.38%
CYP2C8 inhibition + 0.4939 49.39%
CYP inhibitory promiscuity - 0.9793 97.93%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.7142 71.42%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9634 96.34%
Skin irritation - 0.8121 81.21%
Skin corrosion - 0.9390 93.90%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4115 41.15%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.5134 51.34%
skin sensitisation - 0.8939 89.39%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity + 0.6468 64.68%
Acute Oral Toxicity (c) III 0.7650 76.50%
Estrogen receptor binding + 0.6601 66.01%
Androgen receptor binding + 0.5655 56.55%
Thyroid receptor binding - 0.5230 52.30%
Glucocorticoid receptor binding + 0.6343 63.43%
Aromatase binding + 0.5481 54.81%
PPAR gamma + 0.6931 69.31%
Honey bee toxicity - 0.8825 88.25%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8181 81.81%

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 99.77% 98.95%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 97.71% 97.23%
CHEMBL1255126 O15151 Protein Mdm4 96.31% 90.20%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.02% 99.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 93.13% 100.00%
CHEMBL236 P41143 Delta opioid receptor 92.97% 99.35%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.74% 97.21%
CHEMBL2514 O95665 Neurotensin receptor 2 92.20% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.49% 90.71%
CHEMBL4040 P28482 MAP kinase ERK2 90.82% 83.82%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.50% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.28% 96.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.53% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.87% 94.45%
CHEMBL2535 P11166 Glucose transporter 87.51% 98.75%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 87.44% 92.29%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.68% 95.56%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.30% 98.05%
CHEMBL301 P24941 Cyclin-dependent kinase 2 84.82% 91.23%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 84.57% 92.80%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.38% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 84.11% 91.19%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.02% 91.11%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.60% 96.90%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.01% 91.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.71% 95.89%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 81.60% 89.33%
CHEMBL3837 P07711 Cathepsin L 81.28% 96.61%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.15% 90.93%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.63% 93.10%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 80.61% 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 145720803
LOTUS LTS0143851
wikiData Q105029091