Acidiphilamide C
| Internal ID | d38e911e-b5b6-4d16-8ddf-0f6bc5458665 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S,3S)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]pentanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H41N3O4/c1-5-21(4)27(29(36)30-24(19-33)17-22-12-8-6-9-13-22)32-28(35)25(31-26(34)16-20(2)3)18-23-14-10-7-11-15-23/h6-15,20-21,24-25,27,33H,5,16-19H2,1-4H3,(H,30,36)(H,31,34)(H,32,35)/t21-,24-,25-,27-/m0/s1 |
| InChI Key | XOLZLJOTZOOONX-DJESZUOASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H41N3O4 |
| Molecular Weight | 495.70 g/mol |
| Exact Mass | 495.30970680 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.01 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 14 |
| (2S,3S)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]pentanamide |
| (2S,3S)-2-(((2S)-1-hydroxy-2-((1-hydroxy-3-methylbutylidene)amino)-3-phenylpropylidene)amino)-N-((2S)-1-hydroxy-3-phenylpropan-2-yl)-3-methylpentanimidate |
| (2S,3S)-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-3-phenylpropylidene]amino}-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methylpentanimidate |
| (2S,3S)-N-((2S)-1-hydroxy-3-phenylpropan-2-yl)-3-methyl-2-(((2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl)amino)pentanamide |
| RefChem:109252 |
| CHEMBL4446122 |
| CHEBI:223104 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9722 | 97.22% |
| Caco-2 | - | 0.8294 | 82.94% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7786 | 77.86% |
| OATP2B1 inhibitior | - | 0.8624 | 86.24% |
| OATP1B1 inhibitior | + | 0.8765 | 87.65% |
| OATP1B3 inhibitior | + | 0.9261 | 92.61% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8649 | 86.49% |
| BSEP inhibitior | + | 0.9258 | 92.58% |
| P-glycoprotein inhibitior | + | 0.7139 | 71.39% |
| P-glycoprotein substrate | + | 0.5271 | 52.71% |
| CYP3A4 substrate | + | 0.5107 | 51.07% |
| CYP2C9 substrate | + | 0.6084 | 60.84% |
| CYP2D6 substrate | - | 0.8254 | 82.54% |
| CYP3A4 inhibition | + | 0.7371 | 73.71% |
| CYP2C9 inhibition | - | 0.8404 | 84.04% |
| CYP2C19 inhibition | - | 0.7392 | 73.92% |
| CYP2D6 inhibition | - | 0.8047 | 80.47% |
| CYP1A2 inhibition | - | 0.9416 | 94.16% |
| CYP2C8 inhibition | - | 0.8069 | 80.69% |
| CYP inhibitory promiscuity | - | 0.8677 | 86.77% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7220 | 72.20% |
| Carcinogenicity (trinary) | Non-required | 0.7157 | 71.57% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9730 | 97.30% |
| Skin irritation | - | 0.8574 | 85.74% |
| Skin corrosion | - | 0.9601 | 96.01% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7978 | 79.78% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.6113 | 61.13% |
| skin sensitisation | - | 0.9269 | 92.69% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5589 | 55.89% |
| Acute Oral Toxicity (c) | III | 0.6809 | 68.09% |
| Estrogen receptor binding | + | 0.5671 | 56.71% |
| Androgen receptor binding | + | 0.5831 | 58.31% |
| Thyroid receptor binding | - | 0.6091 | 60.91% |
| Glucocorticoid receptor binding | + | 0.6035 | 60.35% |
| Aromatase binding | - | 0.6405 | 64.05% |
| PPAR gamma | + | 0.6509 | 65.09% |
| Honey bee toxicity | - | 0.9594 | 95.94% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9442 | 94.42% |
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 | 99.81% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.05% | 90.20% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.30% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.49% | 99.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 91.52% | 97.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.23% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.70% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.68% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.53% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.46% | 97.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.42% | 95.50% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 87.32% | 89.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.10% | 96.95% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 85.51% | 96.67% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.04% | 98.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.13% | 98.75% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.94% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.89% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.48% | 93.56% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 80.38% | 98.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145720801 |
| LOTUS | LTS0123113 |
| wikiData | Q105337807 |