(1S,2R,10Z,16S,23Z,27R)-5,18-Diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,23-triene
| Internal ID | 715cd2c8-9dcc-4fe8-bd2a-b1fe27dffa90 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Naphthyridines |
| IUPAC Name | (1S,2R,10Z,16S,23Z,27R)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,23-triene |
| SMILES (Canonical) | C1CCN2CCC3C4CN5CCCCC=CCCC3(C2)C5C(=C4)CCC=CC1 |
| SMILES (Isomeric) | C1CCN2CC[C@@H]3[C@H]4CN5CCCC/C=C\CC[C@]3(C2)[C@H]5C(=C4)CC/C=C\C1 |
| InChI | InChI=1S/C26H40N2/c1-3-7-11-16-27-18-14-24-23-19-22(13-9-5-1)25-26(24,21-27)15-10-6-2-4-8-12-17-28(25)20-23/h1-2,5-6,19,23-25H,3-4,7-18,20-21H2/b5-1-,6-2-/t23-,24-,25-,26-/m1/s1 |
| InChI Key | WWQLAWPZBZACNJ-FJLUOUPYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40N2 |
| Molecular Weight | 380.60 g/mol |
| Exact Mass | 380.319149284 g/mol |
| Topological Polar Surface Area (TPSA) | 6.50 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.58 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,2R,10Z,16S,23Z,27R)-5,18-Diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,23-triene](https://plantaedb.com/storage/docs/compounds/2023/11/1s2r10z16s23z27r-518-diazapentacyclo12121115021601827octacosa-101423-triene.jpg "2D Structure of (1S,2R,10Z,16S,23Z,27R)-5,18-Diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,23-triene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9496 | 94.96% |
| Caco-2 | + | 0.5696 | 56.96% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Plasma membrane | 0.4072 | 40.72% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9056 | 90.56% |
| OATP1B3 inhibitior | + | 0.9481 | 94.81% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8309 | 83.09% |
| P-glycoprotein inhibitior | - | 0.6809 | 68.09% |
| P-glycoprotein substrate | - | 0.6765 | 67.65% |
| CYP3A4 substrate | + | 0.6154 | 61.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4848 | 48.48% |
| CYP3A4 inhibition | - | 0.7557 | 75.57% |
| CYP2C9 inhibition | - | 0.8846 | 88.46% |
| CYP2C19 inhibition | - | 0.9028 | 90.28% |
| CYP2D6 inhibition | - | 0.7030 | 70.30% |
| CYP1A2 inhibition | - | 0.8812 | 88.12% |
| CYP2C8 inhibition | - | 0.6103 | 61.03% |
| CYP inhibitory promiscuity | + | 0.5386 | 53.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6701 | 67.01% |
| Eye corrosion | - | 0.8301 | 83.01% |
| Eye irritation | - | 0.9653 | 96.53% |
| Skin irritation | - | 0.5565 | 55.65% |
| Skin corrosion | - | 0.7528 | 75.28% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9007 | 90.07% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5146 | 51.46% |
| skin sensitisation | - | 0.7714 | 77.14% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6454 | 64.54% |
| Acute Oral Toxicity (c) | III | 0.5809 | 58.09% |
| Estrogen receptor binding | + | 0.5657 | 56.57% |
| Androgen receptor binding | + | 0.5581 | 55.81% |
| Thyroid receptor binding | - | 0.5398 | 53.98% |
| Glucocorticoid receptor binding | - | 0.5878 | 58.78% |
| Aromatase binding | - | 0.7397 | 73.97% |
| PPAR gamma | - | 0.5672 | 56.72% |
| Honey bee toxicity | - | 0.7658 | 76.58% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.3798 | 37.98% |
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 | 98.42% | 97.25% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 92.97% | 94.78% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.16% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.22% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.36% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.66% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.12% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.91% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.14% | 100.00% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 83.62% | 100.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.84% | 97.64% |
| CHEMBL238 | Q01959 | Dopamine transporter | 82.16% | 95.88% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.76% | 92.94% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.60% | 95.50% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 81.32% | 91.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.10% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.82% | 93.04% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.74% | 99.18% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.20% | 94.66% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.13% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21589788 |
| LOTUS | LTS0062706 |
| wikiData | Q104389454 |