Cordyceamide A
| Internal ID | 93821fcf-fee8-4797-aee7-b8323f1ecf12 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Tyrosine and derivatives |
| IUPAC Name | [(2S)-2-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H28N2O5/c1-19(30)34-18-23(16-20-8-4-2-5-9-20)28-27(33)25(17-21-12-14-24(31)15-13-21)29-26(32)22-10-6-3-7-11-22/h2-15,23,25,31H,16-18H2,1H3,(H,28,33)(H,29,32)/t23-,25-/m0/s1 |
| InChI Key | NEJWXPXNRWSCLT-ZCYQVOJMSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H28N2O5 |
| Molecular Weight | 460.50 g/mol |
| Exact Mass | 460.19982200 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.02 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| [(2S)-2-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropyl] acetate |
| ((2S)-2-(((2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl)amino)-3-phenylpropyl) acetate |
| RefChem:127984 |
| CHEBI:215325 |
| n-benzoyl-l-tyrosinyl-l-phenylalaninol acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9674 | 96.74% |
| Caco-2 | - | 0.7504 | 75.04% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8017 | 80.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8716 | 87.16% |
| OATP1B3 inhibitior | + | 0.9372 | 93.72% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9399 | 93.99% |
| BSEP inhibitior | + | 0.9554 | 95.54% |
| P-glycoprotein inhibitior | + | 0.7678 | 76.78% |
| P-glycoprotein substrate | + | 0.5476 | 54.76% |
| CYP3A4 substrate | + | 0.5841 | 58.41% |
| CYP2C9 substrate | - | 0.7970 | 79.70% |
| CYP2D6 substrate | - | 0.8323 | 83.23% |
| CYP3A4 inhibition | - | 0.8235 | 82.35% |
| CYP2C9 inhibition | - | 0.8010 | 80.10% |
| CYP2C19 inhibition | - | 0.8370 | 83.70% |
| CYP2D6 inhibition | - | 0.8432 | 84.32% |
| CYP1A2 inhibition | - | 0.8563 | 85.63% |
| CYP2C8 inhibition | + | 0.5475 | 54.75% |
| CYP inhibitory promiscuity | - | 0.8543 | 85.43% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7141 | 71.41% |
| Carcinogenicity (trinary) | Non-required | 0.7025 | 70.25% |
| Eye corrosion | - | 0.9966 | 99.66% |
| Eye irritation | - | 0.9511 | 95.11% |
| Skin irritation | - | 0.8415 | 84.15% |
| Skin corrosion | - | 0.9719 | 97.19% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8044 | 80.44% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6822 | 68.22% |
| skin sensitisation | - | 0.9304 | 93.04% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.7833 | 78.33% |
| Acute Oral Toxicity (c) | III | 0.6941 | 69.41% |
| Estrogen receptor binding | + | 0.6836 | 68.36% |
| Androgen receptor binding | + | 0.7570 | 75.70% |
| Thyroid receptor binding | - | 0.5933 | 59.33% |
| Glucocorticoid receptor binding | - | 0.4904 | 49.04% |
| Aromatase binding | - | 0.6089 | 60.89% |
| PPAR gamma | + | 0.6635 | 66.35% |
| Honey bee toxicity | - | 0.8529 | 85.29% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9403 | 94.03% |
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 | 98.82% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.84% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.54% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.14% | 90.20% |
| CHEMBL3837 | P07711 | Cathepsin L | 92.78% | 96.61% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.14% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.82% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.35% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.04% | 96.09% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 88.81% | 96.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.55% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.22% | 97.21% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.98% | 100.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 86.47% | 89.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.96% | 94.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.39% | 94.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.37% | 91.49% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.91% | 93.04% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.72% | 95.89% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.64% | 92.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.40% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25179267 |
| LOTUS | LTS0259609 |
| wikiData | Q77498062 |