Nitrobisabosqual B
| Internal ID | 371c3670-0a86-4e1d-b7eb-69d943069476 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (10S,11R,14S,15R,16S)-14-hydroxy-4-(2-hydroxyethyl)-10-[(3R)-3-hydroxy-4-methylpent-4-enyl]-10,14-dimethyl-9,18-dioxa-4-azapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1,6,8(17)-trien-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H33NO6/c1-13(2)17(28)6-8-25(4)16-5-7-24(3,30)22-19(16)20-18(32-25)11-14-15(21(20)31-22)12-26(9-10-27)23(14)29/h11,16-17,19,22,27-28,30H,1,5-10,12H2,2-4H3/t16-,17-,19+,22-,24+,25+/m1/s1 |
| InChI Key | DFGYWVNOFLPOGF-RKSAHZJKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H33NO6 |
| Molecular Weight | 443.50 g/mol |
| Exact Mass | 443.23078777 g/mol |
| Topological Polar Surface Area (TPSA) | 99.50 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.51 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9661 | 96.61% |
| Caco-2 | - | 0.5485 | 54.85% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5395 | 53.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8730 | 87.30% |
| OATP1B3 inhibitior | + | 0.9388 | 93.88% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8849 | 88.49% |
| BSEP inhibitior | + | 0.8472 | 84.72% |
| P-glycoprotein inhibitior | - | 0.5516 | 55.16% |
| P-glycoprotein substrate | + | 0.6278 | 62.78% |
| CYP3A4 substrate | + | 0.7125 | 71.25% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8210 | 82.10% |
| CYP3A4 inhibition | - | 0.7929 | 79.29% |
| CYP2C9 inhibition | - | 0.9029 | 90.29% |
| CYP2C19 inhibition | - | 0.8522 | 85.22% |
| CYP2D6 inhibition | - | 0.8997 | 89.97% |
| CYP1A2 inhibition | - | 0.9069 | 90.69% |
| CYP2C8 inhibition | + | 0.4664 | 46.64% |
| CYP inhibitory promiscuity | - | 0.9248 | 92.48% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4581 | 45.81% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9490 | 94.90% |
| Skin irritation | - | 0.7636 | 76.36% |
| Skin corrosion | - | 0.9261 | 92.61% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6465 | 64.65% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5913 | 59.13% |
| skin sensitisation | - | 0.8414 | 84.14% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.5383 | 53.83% |
| Acute Oral Toxicity (c) | III | 0.5779 | 57.79% |
| Estrogen receptor binding | + | 0.7521 | 75.21% |
| Androgen receptor binding | + | 0.7104 | 71.04% |
| Thyroid receptor binding | + | 0.5623 | 56.23% |
| Glucocorticoid receptor binding | + | 0.8383 | 83.83% |
| Aromatase binding | + | 0.6287 | 62.87% |
| PPAR gamma | + | 0.7087 | 70.87% |
| Honey bee toxicity | - | 0.7345 | 73.45% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9059 | 90.59% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.96% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.72% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.22% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.84% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.92% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.33% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.20% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.09% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.13% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.04% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.90% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.20% | 93.04% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 86.15% | 98.46% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 85.41% | 97.50% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 82.77% | 96.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.37% | 96.77% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.13% | 94.78% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.96% | 90.24% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.41% | 97.28% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.39% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 146684148 |
| LOTUS | LTS0038532 |
| wikiData | Q104977856 |