CID 10392513
| Internal ID | 2e4ccab7-32c1-45b7-a18a-569f53144ecd |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides |
| IUPAC Name | 2-amino-N-[(12,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl)methyl]propanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H36N4O7/c1-11-7-14-8-17-28(37)32-16(21(31(17)4)19(14)23(34)25(11)38-5)9-15-20(18(32)10-30-27(36)13(3)29)24(35)26(39-6)12(2)22(15)33/h7,13,16-18,21,28,34,37H,8-10,29H2,1-6H3,(H,30,36) |
| InChI Key | GKUZBRIJGIGFKC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36N4O7 |
| Molecular Weight | 540.60 g/mol |
| Exact Mass | 540.25839950 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.21 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| EM 5519; Propanamide; 2-amino-N-((6,7,9,10,13,14,14a,15-octahydro-1,7-dihydroxy-2,11-dimethoxy-3,12,16-trimethyl-10,13-dioxo-6,15-imino-5H-isoquino(3,2-b)(3)benzazocin-9-yl)methyl)-; SAFRACIN-B |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7852 | 78.52% |
| Caco-2 | - | 0.7321 | 73.21% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5380 | 53.80% |
| OATP2B1 inhibitior | - | 0.7104 | 71.04% |
| OATP1B1 inhibitior | + | 0.8915 | 89.15% |
| OATP1B3 inhibitior | + | 0.9257 | 92.57% |
| MATE1 inhibitior | - | 0.7854 | 78.54% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7388 | 73.88% |
| P-glycoprotein inhibitior | + | 0.6511 | 65.11% |
| P-glycoprotein substrate | + | 0.8450 | 84.50% |
| CYP3A4 substrate | + | 0.6617 | 66.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7988 | 79.88% |
| CYP3A4 inhibition | - | 0.8126 | 81.26% |
| CYP2C9 inhibition | - | 0.8534 | 85.34% |
| CYP2C19 inhibition | - | 0.8501 | 85.01% |
| CYP2D6 inhibition | - | 0.8728 | 87.28% |
| CYP1A2 inhibition | - | 0.8291 | 82.91% |
| CYP2C8 inhibition | - | 0.6324 | 63.24% |
| CYP inhibitory promiscuity | - | 0.9453 | 94.53% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6092 | 60.92% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9561 | 95.61% |
| Skin irritation | - | 0.7670 | 76.70% |
| Skin corrosion | - | 0.9319 | 93.19% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6615 | 66.15% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8714 | 87.14% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.9598 | 95.98% |
| Acute Oral Toxicity (c) | III | 0.6295 | 62.95% |
| Estrogen receptor binding | + | 0.7133 | 71.33% |
| Androgen receptor binding | + | 0.6505 | 65.05% |
| Thyroid receptor binding | + | 0.5171 | 51.71% |
| Glucocorticoid receptor binding | + | 0.7593 | 75.93% |
| Aromatase binding | + | 0.5874 | 58.74% |
| PPAR gamma | + | 0.5784 | 57.84% |
| Honey bee toxicity | - | 0.8311 | 83.11% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.7705 | 77.05% |
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 | 99.09% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.62% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.66% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.03% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.64% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.46% | 96.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 92.91% | 95.58% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.26% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.89% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.97% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.65% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.63% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.48% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.99% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.63% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.28% | 94.33% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.26% | 95.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.13% | 91.07% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.77% | 93.18% |
| CHEMBL5028 | O14672 | ADAM10 | 81.46% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.29% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.20% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.60% | 94.73% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.03% | 91.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10392513 |
| LOTUS | LTS0187842 |
| wikiData | Q104395821 |