Calcaridine A
| Internal ID | a1776088-3992-4789-8dbe-6c98272dcf8f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines > Amphetamines and derivatives |
| IUPAC Name | (5R)-2-amino-5-[(4-hydroxyphenyl)methyl]-5-[(S)-methoxy-(4-methoxyphenyl)methyl]-3-methylimidazol-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H23N3O4/c1-23-18(25)20(22-19(23)21,12-13-4-8-15(24)9-5-13)17(27-3)14-6-10-16(26-2)11-7-14/h4-11,17,24H,12H2,1-3H3,(H2,21,22)/t17-,20+/m0/s1 |
| InChI Key | FAYFCBWGLAQMRS-FXAWDEMLSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C20H23N3O4 |
| Molecular Weight | 369.40 g/mol |
| Exact Mass | 369.16885622 g/mol |
| Topological Polar Surface Area (TPSA) | 97.40 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.86 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| Calcaridine |
| MLS002207424 |
| (4R*,8S*)-Calcaridine A |
| CHEMBL1869775 |
| DTXSID90648834 |
| HMS2206L18 |
| NSC748452 |
| NSC-748452 |
| SMR001307013 |
| (5R)-2-Amino-5-[(4-hydroxyphenyl)methyl]-5-[(S)-methoxy(4-methoxyphenyl)methyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6372 | 63.72% |
| Caco-2 | + | 0.5825 | 58.25% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4655 | 46.55% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.9072 | 90.72% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | + | 0.5933 | 59.33% |
| P-glycoprotein substrate | + | 0.6446 | 64.46% |
| CYP3A4 substrate | + | 0.5699 | 56.99% |
| CYP2C9 substrate | - | 0.6147 | 61.47% |
| CYP2D6 substrate | - | 0.7053 | 70.53% |
| CYP3A4 inhibition | + | 0.5853 | 58.53% |
| CYP2C9 inhibition | - | 0.7213 | 72.13% |
| CYP2C19 inhibition | - | 0.6092 | 60.92% |
| CYP2D6 inhibition | - | 0.8409 | 84.09% |
| CYP1A2 inhibition | - | 0.8333 | 83.33% |
| CYP2C8 inhibition | - | 0.6720 | 67.20% |
| CYP inhibitory promiscuity | - | 0.7043 | 70.43% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.5577 | 55.77% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9657 | 96.57% |
| Skin irritation | - | 0.7883 | 78.83% |
| Skin corrosion | - | 0.9356 | 93.56% |
| Ames mutagenesis | - | 0.5665 | 56.65% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4645 | 46.45% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8602 | 86.02% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6612 | 66.12% |
| Acute Oral Toxicity (c) | III | 0.6090 | 60.90% |
| Estrogen receptor binding | + | 0.8912 | 89.12% |
| Androgen receptor binding | + | 0.7797 | 77.97% |
| Thyroid receptor binding | + | 0.8524 | 85.24% |
| Glucocorticoid receptor binding | + | 0.7936 | 79.36% |
| Aromatase binding | + | 0.7541 | 75.41% |
| PPAR gamma | + | 0.8141 | 81.41% |
| Honey bee toxicity | - | 0.8245 | 82.45% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.6707 | 67.07% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.77% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.20% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.70% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.91% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.97% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.98% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.66% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.39% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.66% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.02% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.81% | 95.89% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.40% | 93.10% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.18% | 93.40% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.90% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.53% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.74% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25138424 |
| LOTUS | LTS0232207 |
| wikiData | Q82561567 |