(1R,2R,4R,5Z,12R,13R,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triene-25-carbaldehyde
| Internal ID | b6d58545-44dd-41b1-b459-619a90f94993 |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | (1R,2R,4R,5Z,12R,13R,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triene-25-carbaldehyde |
| SMILES (Canonical) | C1CCN2CCC3C(=CC(CCC=CC1)(C4C3(C2)CC5N4CCCCC=C5)O)C=O |
| SMILES (Isomeric) | C1CCN2CC[C@H]3C(=C[C@](CC/C=C\C1)([C@H]4[C@]3(C2)C[C@H]/5N4CCCC/C=C5)O)C=O |
| InChI | InChI=1S/C26H38N2O2/c29-19-21-17-26(30)13-8-4-1-2-5-9-14-27-16-12-23(21)25(20-27)18-22-11-7-3-6-10-15-28(22)24(25)26/h1,4,7,11,17,19,22-24,30H,2-3,5-6,8-10,12-16,18,20H2/b4-1-,11-7-/t22-,23-,24+,25-,26+/m0/s1 |
| InChI Key | VGYIUIBYSYNRNZ-RAVAVDFESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38N2O2 |
| Molecular Weight | 410.60 g/mol |
| Exact Mass | 410.293328459 g/mol |
| Topological Polar Surface Area (TPSA) | 43.80 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.87 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4R,5Z,12R,13R,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triene-25-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/e2792190-8577-11ee-a7ef-b57e4215e1c6.jpg "2D Structure of (1R,2R,4R,5Z,12R,13R,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triene-25-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | - | 0.6279 | 62.79% |
| Blood Brain Barrier | + | 0.7879 | 78.79% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7435 | 74.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8594 | 85.94% |
| OATP1B3 inhibitior | + | 0.9501 | 95.01% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8597 | 85.97% |
| P-glycoprotein inhibitior | - | 0.5460 | 54.60% |
| P-glycoprotein substrate | - | 0.5379 | 53.79% |
| CYP3A4 substrate | + | 0.6373 | 63.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7094 | 70.94% |
| CYP3A4 inhibition | - | 0.8801 | 88.01% |
| CYP2C9 inhibition | - | 0.9091 | 90.91% |
| CYP2C19 inhibition | - | 0.9229 | 92.29% |
| CYP2D6 inhibition | - | 0.7305 | 73.05% |
| CYP1A2 inhibition | - | 0.8541 | 85.41% |
| CYP2C8 inhibition | - | 0.6674 | 66.74% |
| CYP inhibitory promiscuity | - | 0.9298 | 92.98% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5730 | 57.30% |
| Eye corrosion | - | 0.9805 | 98.05% |
| Eye irritation | - | 0.9636 | 96.36% |
| Skin irritation | - | 0.7090 | 70.90% |
| Skin corrosion | - | 0.8377 | 83.77% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8010 | 80.10% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5255 | 52.55% |
| skin sensitisation | - | 0.8113 | 81.13% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.5856 | 58.56% |
| Acute Oral Toxicity (c) | III | 0.6051 | 60.51% |
| Estrogen receptor binding | + | 0.5814 | 58.14% |
| Androgen receptor binding | + | 0.5469 | 54.69% |
| Thyroid receptor binding | - | 0.4919 | 49.19% |
| Glucocorticoid receptor binding | - | 0.5245 | 52.45% |
| Aromatase binding | - | 0.6521 | 65.21% |
| PPAR gamma | + | 0.5315 | 53.15% |
| Honey bee toxicity | - | 0.8414 | 84.14% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.8260 | 82.60% |
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 | 96.41% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.06% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.69% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.36% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.03% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.96% | 95.56% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 87.95% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.49% | 95.89% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 85.62% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.41% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.34% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.62% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.45% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.72% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.34% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.92% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101949884 |
| LOTUS | LTS0146959 |
| wikiData | Q105286225 |