Communesin F
| Internal ID | 8dfeb01b-e79c-47e3-acdb-a19849910eeb |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Alpha carbolines |
| IUPAC Name | 1-[(2S,6R,14R,22R,25R)-15-methyl-25-(2-methylprop-1-enyl)-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone |
| SMILES (Canonical) | CC(=CC1C2=C3C(=CC=C2)N(C4C35CCN1C6C5(CCN6C(=O)C)C7=CC=CC=C7N4)C)C |
| SMILES (Isomeric) | CC(=C[C@@H]1C2=C3C(=CC=C2)N([C@@H]4[C@]35CCN1[C@@H]6[C@]5(CCN6C(=O)C)C7=CC=CC=C7N4)C)C |
| InChI | InChI=1S/C28H32N4O/c1-17(2)16-23-19-8-7-11-22-24(19)28-13-15-32(23)26-27(28,12-14-31(26)18(3)33)20-9-5-6-10-21(20)29-25(28)30(22)4/h5-11,16,23,25-26,29H,12-15H2,1-4H3/t23-,25-,26-,27+,28+/m1/s1 |
| InChI Key | AJKLOOXVDIANRY-MGDFUXISSA-N |
| Popularity | 24 references in papers |
| Molecular Formula | C28H32N4O |
| Molecular Weight | 440.60 g/mol |
| Exact Mass | 440.25761166 g/mol |
| Topological Polar Surface Area (TPSA) | 38.80 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.37 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| COMMUNESIN E |
| CHEMBL2269099 |
| SCHEMBL19609072 |
| 1-[(2S,6R,14R,22R,25R)-15-methyl-25-(2-methylprop-1-enyl)-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9749 | 97.49% |
| Caco-2 | + | 0.6277 | 62.77% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5096 | 50.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8779 | 87.79% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.8831 | 88.31% |
| OCT2 inhibitior | + | 0.6428 | 64.28% |
| BSEP inhibitior | + | 0.8861 | 88.61% |
| P-glycoprotein inhibitior | + | 0.7718 | 77.18% |
| P-glycoprotein substrate | + | 0.6432 | 64.32% |
| CYP3A4 substrate | + | 0.6893 | 68.93% |
| CYP2C9 substrate | - | 0.5981 | 59.81% |
| CYP2D6 substrate | - | 0.8326 | 83.26% |
| CYP3A4 inhibition | - | 0.8926 | 89.26% |
| CYP2C9 inhibition | - | 0.6504 | 65.04% |
| CYP2C19 inhibition | - | 0.6539 | 65.39% |
| CYP2D6 inhibition | - | 0.7267 | 72.67% |
| CYP1A2 inhibition | - | 0.6613 | 66.13% |
| CYP2C8 inhibition | - | 0.6825 | 68.25% |
| CYP inhibitory promiscuity | - | 0.6347 | 63.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6922 | 69.22% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9861 | 98.61% |
| Skin irritation | - | 0.7758 | 77.58% |
| Skin corrosion | - | 0.9126 | 91.26% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8936 | 89.36% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8448 | 84.48% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.4831 | 48.31% |
| Acute Oral Toxicity (c) | III | 0.5231 | 52.31% |
| Estrogen receptor binding | + | 0.7620 | 76.20% |
| Androgen receptor binding | + | 0.7616 | 76.16% |
| Thyroid receptor binding | + | 0.6422 | 64.22% |
| Glucocorticoid receptor binding | + | 0.6329 | 63.29% |
| Aromatase binding | + | 0.5288 | 52.88% |
| PPAR gamma | + | 0.7191 | 71.91% |
| Honey bee toxicity | - | 0.8559 | 85.59% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9681 | 96.81% |
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 | 98.56% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.70% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.89% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.68% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 89.85% | 97.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.45% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.40% | 86.33% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 87.20% | 96.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.35% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.83% | 93.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.72% | 88.56% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.22% | 96.39% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.89% | 93.03% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 81.83% | 85.83% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.30% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.01% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.91% | 91.11% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 80.83% | 95.69% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.79% | 90.24% |
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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| PubChem | 24741372 |
| LOTUS | LTS0227854 |
| wikiData | Q77380956 |