Juvenimicin A2
| Internal ID | 85f7615c-e6c8-4fc8-92da-9f5130fe4cc8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (14E)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H51NO8/c1-10-24-20(6)28-30(7,39-28)12-11-22(32)16(2)13-17(3)27(19(5)23(33)15-25(34)37-24)38-29-26(35)21(31(8)9)14-18(4)36-29/h11-12,16-21,23-24,26-29,33,35H,10,13-15H2,1-9H3/b12-11+ |
| InChI Key | NMAABBNXENXPAD-VAWYXSNFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H51NO8 |
| Molecular Weight | 553.70 g/mol |
| Exact Mass | 553.36146759 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.10 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| BRN 1413776 |
| 61417-47-8 |
| 6-De(2-oxoethyl)-4'-deoxy-6-methylcirramycin A1 |
| Cirramycin A1, 6-de(2-oxoethyl)-4'-deoxy-6-methyl- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8647 | 86.47% |
| Caco-2 | - | 0.7839 | 78.39% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Lysosomes | 0.4828 | 48.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8611 | 86.11% |
| OATP1B3 inhibitior | + | 0.9200 | 92.00% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6062 | 60.62% |
| P-glycoprotein inhibitior | + | 0.6994 | 69.94% |
| P-glycoprotein substrate | + | 0.6989 | 69.89% |
| CYP3A4 substrate | + | 0.7018 | 70.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8540 | 85.40% |
| CYP3A4 inhibition | - | 0.7882 | 78.82% |
| CYP2C9 inhibition | - | 0.8844 | 88.44% |
| CYP2C19 inhibition | - | 0.8825 | 88.25% |
| CYP2D6 inhibition | - | 0.9170 | 91.70% |
| CYP1A2 inhibition | - | 0.8828 | 88.28% |
| CYP2C8 inhibition | - | 0.6583 | 65.83% |
| CYP inhibitory promiscuity | - | 0.9821 | 98.21% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5368 | 53.68% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9383 | 93.83% |
| Skin irritation | - | 0.7635 | 76.35% |
| Skin corrosion | - | 0.9145 | 91.45% |
| Ames mutagenesis | - | 0.5954 | 59.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5157 | 51.57% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.7700 | 77.00% |
| skin sensitisation | - | 0.8558 | 85.58% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7299 | 72.99% |
| Acute Oral Toxicity (c) | IV | 0.4265 | 42.65% |
| Estrogen receptor binding | + | 0.7786 | 77.86% |
| Androgen receptor binding | + | 0.5697 | 56.97% |
| Thyroid receptor binding | - | 0.6077 | 60.77% |
| Glucocorticoid receptor binding | + | 0.6788 | 67.88% |
| Aromatase binding | + | 0.5849 | 58.49% |
| PPAR gamma | + | 0.6342 | 63.42% |
| Honey bee toxicity | - | 0.6403 | 64.03% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.6911 | 69.11% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.34% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.84% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.42% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.57% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.90% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.15% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.42% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.32% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.12% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.45% | 90.17% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.41% | 97.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.82% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.36% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.75% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.69% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.60% | 97.25% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.50% | 85.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.48% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 6446513 |
| LOTUS | LTS0153663 |
| wikiData | Q105181663 |