Nitrobisabosqual A
| Internal ID | 1f9f115b-11d7-4d40-927f-a73210ea4264 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (10S,11R,14S,15R,16S)-14-hydroxy-4-(2-hydroxyethyl)-10,14-dimethyl-10-(4-methylpent-3-enyl)-9,18-dioxa-4-azapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1,6,8(17)-trien-5-one |
| SMILES (Canonical) | CC(=CCCC1(C2CCC(C3C2C4=C(O1)C=C5C(=C4O3)CN(C5=O)CCO)(C)O)C)C |
| SMILES (Isomeric) | CC(=CCC[C@]1([C@@H]2CC[C@]([C@H]3[C@@H]2C4=C(O1)C=C5C(=C4O3)CN(C5=O)CCO)(C)O)C)C |
| InChI | InChI=1S/C25H33NO5/c1-14(2)6-5-8-25(4)17-7-9-24(3,29)22-19(17)20-18(31-25)12-15-16(21(20)30-22)13-26(10-11-27)23(15)28/h6,12,17,19,22,27,29H,5,7-11,13H2,1-4H3/t17-,19+,22-,24+,25+/m1/s1 |
| InChI Key | ABUXPUHILMSEAW-LEDYHFPJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H33NO5 |
| Molecular Weight | 427.50 g/mol |
| Exact Mass | 427.23587315 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.54 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| (10S,11R,14S,15R,16S)-14-hydroxy-4-(2-hydroxyethyl)-10,14-dimethyl-10-(4-methylpent-3-enyl)-9,18-dioxa-4-azapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1,6,8(17)-trien-5-one |
| (10S,11R,14S,15R,16S)-14-hydroxy-4-(2-hydroxyethyl)-10,14-dimethyl-10-(4-methylpent-3-enyl)-9,18-dioxa-4-azapentacyclo(13.2.1.02,6.08,17.011,16)octadeca-1,6,8(17)-trien-5-one |
| RefChem:166082 |
| CHEBI:216452 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9772 | 97.72% |
| Caco-2 | + | 0.5358 | 53.58% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5909 | 59.09% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.8588 | 85.88% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9133 | 91.33% |
| P-glycoprotein inhibitior | + | 0.6195 | 61.95% |
| P-glycoprotein substrate | + | 0.5322 | 53.22% |
| CYP3A4 substrate | + | 0.7024 | 70.24% |
| CYP2C9 substrate | - | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8326 | 83.26% |
| CYP3A4 inhibition | - | 0.7903 | 79.03% |
| CYP2C9 inhibition | - | 0.9123 | 91.23% |
| CYP2C19 inhibition | - | 0.8492 | 84.92% |
| CYP2D6 inhibition | - | 0.8997 | 89.97% |
| CYP1A2 inhibition | - | 0.9019 | 90.19% |
| CYP2C8 inhibition | - | 0.5639 | 56.39% |
| CYP inhibitory promiscuity | - | 0.9159 | 91.59% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4683 | 46.83% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9581 | 95.81% |
| Skin irritation | - | 0.7751 | 77.51% |
| Skin corrosion | - | 0.9231 | 92.31% |
| Ames mutagenesis | - | 0.5624 | 56.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7173 | 71.73% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5861 | 58.61% |
| skin sensitisation | - | 0.8408 | 84.08% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6436 | 64.36% |
| Estrogen receptor binding | + | 0.7884 | 78.84% |
| Androgen receptor binding | + | 0.7058 | 70.58% |
| Thyroid receptor binding | + | 0.5503 | 55.03% |
| Glucocorticoid receptor binding | + | 0.8212 | 82.12% |
| Aromatase binding | + | 0.5201 | 52.01% |
| PPAR gamma | + | 0.7612 | 76.12% |
| Honey bee toxicity | - | 0.7606 | 76.06% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8811 | 88.11% |
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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 98.17% | 93.40% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.43% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.74% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.04% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.80% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.26% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.70% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.58% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.75% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.62% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.92% | 95.93% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 85.49% | 97.50% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 85.41% | 98.46% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.51% | 90.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.90% | 90.24% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.70% | 97.28% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.44% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.93% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684147 |
| LOTUS | LTS0121673 |
| wikiData | Q104908881 |