Biphenomycin B
| Internal ID | 145fb5ae-cafb-4907-ac39-c6593c490a61 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H28N4O7/c24-10-15(28)9-17-22(32)27-18(23(33)34)8-14-6-12(2-4-20(14)30)11-1-3-19(29)13(5-11)7-16(25)21(31)26-17/h1-6,15-18,28-30H,7-10,24-25H2,(H,26,31)(H,27,32)(H,33,34)/t15-,16+,17+,18+/m1/s1 |
| InChI Key | OXLPMCIPYGNLJD-OWSLCNJRSA-N |
| Popularity | 19 references in papers |
| Molecular Formula | C23H28N4O7 |
| Molecular Weight | 472.50 g/mol |
| Exact Mass | 472.19579924 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | -2.90 |
| Atomic LogP (AlogP) | -1.05 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 4 |
| 100217-74-1 |
| (8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid |
| SCHEMBL14002379 |
| DTXSID80143025 |
| 9,12-Diazatricyclo(14.3.1.12,6)heneicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid, 14-amino-11-(3-amino-2-hydroxypropyl)-5,17-dihydroxy-10,13-dioxo- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4792 | 47.92% |
| Caco-2 | - | 0.9378 | 93.78% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Nucleus | 0.6146 | 61.46% |
| OATP2B1 inhibitior | - | 0.7232 | 72.32% |
| OATP1B1 inhibitior | + | 0.9302 | 93.02% |
| OATP1B3 inhibitior | + | 0.9430 | 94.30% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7061 | 70.61% |
| P-glycoprotein inhibitior | - | 0.7029 | 70.29% |
| P-glycoprotein substrate | + | 0.6565 | 65.65% |
| CYP3A4 substrate | + | 0.5197 | 51.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7385 | 73.85% |
| CYP3A4 inhibition | - | 0.9842 | 98.42% |
| CYP2C9 inhibition | - | 0.9198 | 91.98% |
| CYP2C19 inhibition | - | 0.9187 | 91.87% |
| CYP2D6 inhibition | - | 0.9425 | 94.25% |
| CYP1A2 inhibition | - | 0.8825 | 88.25% |
| CYP2C8 inhibition | - | 0.5908 | 59.08% |
| CYP inhibitory promiscuity | - | 0.9657 | 96.57% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.7259 | 72.59% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9785 | 97.85% |
| Skin irritation | - | 0.8126 | 81.26% |
| Skin corrosion | - | 0.9557 | 95.57% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6895 | 68.95% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5450 | 54.50% |
| skin sensitisation | - | 0.8895 | 88.95% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8849 | 88.49% |
| Acute Oral Toxicity (c) | III | 0.6815 | 68.15% |
| Estrogen receptor binding | + | 0.7085 | 70.85% |
| Androgen receptor binding | + | 0.7641 | 76.41% |
| Thyroid receptor binding | - | 0.5598 | 55.98% |
| Glucocorticoid receptor binding | + | 0.6199 | 61.99% |
| Aromatase binding | + | 0.5595 | 55.95% |
| PPAR gamma | + | 0.7299 | 72.99% |
| Honey bee toxicity | - | 0.8747 | 87.47% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | - | 0.6199 | 61.99% |
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 | 98.07% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.97% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.72% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.68% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.01% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.75% | 99.15% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 93.78% | 83.10% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.41% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.70% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.94% | 90.71% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 91.83% | 95.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.68% | 95.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.64% | 99.35% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.59% | 97.23% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.00% | 91.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.35% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.87% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.39% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.93% | 89.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.81% | 92.29% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.92% | 93.18% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.00% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 127500 |
| LOTUS | LTS0111400 |
| wikiData | Q83006675 |