(1S,16Z,24R,25S,32R)-12,28-diazapentacyclo[22.7.1.18,12.010,25.028,32]tritriaconta-8,16-dien-31-one
| Internal ID | 305b7f31-e859-4099-90cf-537952f0a08a |
| Taxonomy | Organoheterocyclic compounds > Quinolizidines |
| IUPAC Name | (1S,16Z,24R,25S,32R)-12,28-diazapentacyclo[22.7.1.18,12.010,25.028,32]tritriaconta-8,16-dien-31-one |
| SMILES (Canonical) | C1CCCC2C3CCN4C2C(CCCCCCC5=CC3CN(C5)CCCC=CCC1)C(=O)CC4 |
| SMILES (Isomeric) | C1CCC[C@@H]2[C@H]3CCN4[C@H]2[C@H](CCCCCCC5=CC3CN(C5)CCC/C=C\CC1)C(=O)CC4 |
| InChI | InChI=1S/C31H50N2O/c34-30-18-21-33-20-17-27-26-22-25-14-10-7-8-12-16-29(30)31(33)28(27)15-11-6-4-2-1-3-5-9-13-19-32(23-25)24-26/h3,5,22,26-29,31H,1-2,4,6-21,23-24H2/b5-3-/t26?,27-,28+,29+,31+/m0/s1 |
| InChI Key | LGNPAXFORTZWPR-STITUWIRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H50N2O |
| Molecular Weight | 466.70 g/mol |
| Exact Mass | 466.392314223 g/mol |
| Topological Polar Surface Area (TPSA) | 23.60 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.79 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,16Z,24R,25S,32R)-12,28-diazapentacyclo[22.7.1.18,12.010,25.028,32]tritriaconta-8,16-dien-31-one](https://plantaedb.com/storage/docs/compounds/2023/11/1s16z24r25s32r-1228-diazapentacyclo227118120102502832tritriaconta-816-dien-31-one.jpg "2D Structure of (1S,16Z,24R,25S,32R)-12,28-diazapentacyclo[22.7.1.18,12.010,25.028,32]tritriaconta-8,16-dien-31-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | - | 0.5157 | 51.57% |
| Blood Brain Barrier | + | 0.9129 | 91.29% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7736 | 77.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9007 | 90.07% |
| OATP1B3 inhibitior | + | 0.9513 | 95.13% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9406 | 94.06% |
| P-glycoprotein inhibitior | - | 0.4559 | 45.59% |
| P-glycoprotein substrate | - | 0.6628 | 66.28% |
| CYP3A4 substrate | + | 0.6508 | 65.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4096 | 40.96% |
| CYP3A4 inhibition | - | 0.9057 | 90.57% |
| CYP2C9 inhibition | - | 0.7689 | 76.89% |
| CYP2C19 inhibition | - | 0.8136 | 81.36% |
| CYP2D6 inhibition | - | 0.8654 | 86.54% |
| CYP1A2 inhibition | - | 0.6391 | 63.91% |
| CYP2C8 inhibition | + | 0.4645 | 46.45% |
| CYP inhibitory promiscuity | - | 0.7182 | 71.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5593 | 55.93% |
| Eye corrosion | - | 0.9312 | 93.12% |
| Eye irritation | - | 0.8920 | 89.20% |
| Skin irritation | - | 0.6343 | 63.43% |
| Skin corrosion | - | 0.8367 | 83.67% |
| Ames mutagenesis | - | 0.5370 | 53.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8498 | 84.98% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8080 | 80.80% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6424 | 64.24% |
| Acute Oral Toxicity (c) | III | 0.6006 | 60.06% |
| Estrogen receptor binding | + | 0.5759 | 57.59% |
| Androgen receptor binding | + | 0.5903 | 59.03% |
| Thyroid receptor binding | - | 0.5656 | 56.56% |
| Glucocorticoid receptor binding | - | 0.6088 | 60.88% |
| Aromatase binding | - | 0.6513 | 65.13% |
| PPAR gamma | - | 0.5605 | 56.05% |
| Honey bee toxicity | - | 0.7424 | 74.24% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.8492 | 84.92% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.95% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.85% | 98.95% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 95.52% | 94.78% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.13% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.17% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.62% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.07% | 97.25% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 87.69% | 91.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.32% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.80% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.08% | 93.03% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 83.81% | 81.88% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.18% | 92.88% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.98% | 96.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.84% | 91.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.59% | 97.64% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.22% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.82% | 93.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.63% | 95.62% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.45% | 92.50% |
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 | 101933313 |
| LOTUS | LTS0068074 |
| wikiData | Q105151476 |