[25-(2-Methylbut-3-en-2-yl)-2,15-dioxo-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaen-12-yl] acetate
| Internal ID | 37161660-c37d-4444-a7b3-ca70f701856b |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | [25-(2-methylbut-3-en-2-yl)-2,15-dioxo-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaen-12-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H30N4O4/c1-5-27(3,4)28-14-21-23(35)33-22(24(36)32(21)25(28)30-19-12-8-6-10-17(19)28)15-29(37-16(2)34)18-11-7-9-13-20(18)31-26(29)33/h5-13,21-22,25-26,30-31H,1,14-15H2,2-4H3 |
| InChI Key | OBNDPIBCOKHZNH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H30N4O4 |
| Molecular Weight | 498.60 g/mol |
| Exact Mass | 498.22670545 g/mol |
| Topological Polar Surface Area (TPSA) | 91.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.31 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [25-(2-Methylbut-3-en-2-yl)-2,15-dioxo-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaen-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/cdfdf960-85f6-11ee-88c8-8540af18ce30.jpg "2D Structure of [25-(2-Methylbut-3-en-2-yl)-2,15-dioxo-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaen-12-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9514 | 95.14% |
| Caco-2 | - | 0.6785 | 67.85% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.4831 | 48.31% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.9048 | 90.48% |
| OATP1B3 inhibitior | + | 0.9301 | 93.01% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8214 | 82.14% |
| BSEP inhibitior | + | 0.9615 | 96.15% |
| P-glycoprotein inhibitior | + | 0.7889 | 78.89% |
| P-glycoprotein substrate | - | 0.5875 | 58.75% |
| CYP3A4 substrate | + | 0.6454 | 64.54% |
| CYP2C9 substrate | - | 0.8114 | 81.14% |
| CYP2D6 substrate | - | 0.8439 | 84.39% |
| CYP3A4 inhibition | - | 0.7026 | 70.26% |
| CYP2C9 inhibition | - | 0.6634 | 66.34% |
| CYP2C19 inhibition | - | 0.5735 | 57.35% |
| CYP2D6 inhibition | - | 0.8652 | 86.52% |
| CYP1A2 inhibition | - | 0.7618 | 76.18% |
| CYP2C8 inhibition | - | 0.7064 | 70.64% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5348 | 53.48% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9434 | 94.34% |
| Skin irritation | - | 0.8025 | 80.25% |
| Skin corrosion | - | 0.9363 | 93.63% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7021 | 70.21% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6360 | 63.60% |
| skin sensitisation | - | 0.8726 | 87.26% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.7917 | 79.17% |
| Acute Oral Toxicity (c) | III | 0.5572 | 55.72% |
| Estrogen receptor binding | + | 0.7337 | 73.37% |
| Androgen receptor binding | + | 0.7704 | 77.04% |
| Thyroid receptor binding | + | 0.5892 | 58.92% |
| Glucocorticoid receptor binding | + | 0.6978 | 69.78% |
| Aromatase binding | - | 0.4902 | 49.02% |
| PPAR gamma | + | 0.7102 | 71.02% |
| Honey bee toxicity | - | 0.8487 | 84.87% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9721 | 97.21% |
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 | 97.21% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.26% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.80% | 98.95% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 94.82% | 92.97% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.55% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.45% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.66% | 94.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.87% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.62% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.54% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.79% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.64% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 84.46% | 97.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.30% | 94.75% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.27% | 90.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.89% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.55% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.54% | 90.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.01% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.93% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.11% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163045736 |
| LOTUS | LTS0177190 |
| wikiData | Q104193211 |