21-Methyl-26,27-diazaheptacyclo[13.7.3.11,15.14,7.03,13.011,27.019,26]heptacosa-3(13),4,6-trien-8-one
| Internal ID | a7ff0151-c628-410c-a0ae-66f555610380 |
| Taxonomy | Alkaloids and derivatives > 9b-azaphenalenes |
| IUPAC Name | 21-methyl-26,27-diazaheptacyclo[13.7.3.11,15.14,7.03,13.011,27.019,26]heptacosa-3(13),4,6-trien-8-one |
| SMILES (Canonical) | CC1CC2CCCC34N2C(C1)(CCC3)CC5=C(C4)CC6CCC(=O)C7=CC=C5N67 |
| SMILES (Isomeric) | CC1CC2CCCC34N2C(C1)(CCC3)CC5=C(C4)CC6CCC(=O)C7=CC=C5N67 |
| InChI | InChI=1S/C26H34N2O/c1-17-12-20-4-2-9-25-10-3-11-26(14-17,28(20)25)16-21-18(15-25)13-19-5-8-24(29)23-7-6-22(21)27(19)23/h6-7,17,19-20H,2-5,8-16H2,1H3 |
| InChI Key | GRKJCRLHWHVJKZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H34N2O |
| Molecular Weight | 390.60 g/mol |
| Exact Mass | 390.267113712 g/mol |
| Topological Polar Surface Area (TPSA) | 25.20 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 5.90 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 21-Methyl-26,27-diazaheptacyclo[13.7.3.11,15.14,7.03,13.011,27.019,26]heptacosa-3(13),4,6-trien-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/c41afc90-85cb-11ee-b161-49c85d2f53f1.jpg "2D Structure of 21-Methyl-26,27-diazaheptacyclo[13.7.3.11,15.14,7.03,13.011,27.019,26]heptacosa-3(13),4,6-trien-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.6589 | 65.89% |
| Blood Brain Barrier | + | 0.8879 | 88.79% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6521 | 65.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9005 | 90.05% |
| OATP1B3 inhibitior | + | 0.9529 | 95.29% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8351 | 83.51% |
| P-glycoprotein inhibitior | - | 0.5155 | 51.55% |
| P-glycoprotein substrate | - | 0.5874 | 58.74% |
| CYP3A4 substrate | + | 0.6624 | 66.24% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.6977 | 69.77% |
| CYP3A4 inhibition | - | 0.5395 | 53.95% |
| CYP2C9 inhibition | - | 0.5778 | 57.78% |
| CYP2C19 inhibition | - | 0.5228 | 52.28% |
| CYP2D6 inhibition | - | 0.5840 | 58.40% |
| CYP1A2 inhibition | - | 0.6295 | 62.95% |
| CYP2C8 inhibition | - | 0.6469 | 64.69% |
| CYP inhibitory promiscuity | + | 0.8822 | 88.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5990 | 59.90% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9758 | 97.58% |
| Skin irritation | - | 0.7447 | 74.47% |
| Skin corrosion | - | 0.9022 | 90.22% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7549 | 75.49% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7731 | 77.31% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.7020 | 70.20% |
| Acute Oral Toxicity (c) | III | 0.6286 | 62.86% |
| Estrogen receptor binding | + | 0.7468 | 74.68% |
| Androgen receptor binding | + | 0.7034 | 70.34% |
| Thyroid receptor binding | + | 0.6835 | 68.35% |
| Glucocorticoid receptor binding | + | 0.6281 | 62.81% |
| Aromatase binding | + | 0.6045 | 60.45% |
| PPAR gamma | + | 0.5793 | 57.93% |
| Honey bee toxicity | - | 0.8307 | 83.07% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.7209 | 72.09% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.72% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.96% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.11% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.06% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.69% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.66% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.27% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.93% | 93.04% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 85.58% | 94.78% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.61% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.96% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.37% | 97.14% |
| CHEMBL238 | Q01959 | Dopamine transporter | 81.64% | 95.88% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.52% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.46% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.29% | 94.00% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 80.26% | 99.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101889125 |
| LOTUS | LTS0156639 |
| wikiData | Q104389556 |