3-Benzyl-12-(2-methylpropyl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone
| Internal ID | a166eb66-b3da-40a2-a23f-deaa9b685318 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 3-benzyl-12-(2-methylpropyl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone |
| SMILES (Canonical) | CC(C)CC1C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)N1)CC4=CC=CC=C4 |
| SMILES (Isomeric) | CC(C)CC1C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)N1)CC4=CC=CC=C4 |
| InChI | InChI=1S/C25H34N4O4/c1-16(2)14-18-24(32)28-12-6-11-21(28)23(31)27-19(15-17-8-4-3-5-9-17)25(33)29-13-7-10-20(29)22(30)26-18/h3-5,8-9,16,18-21H,6-7,10-15H2,1-2H3,(H,26,30)(H,27,31) |
| InChI Key | DGVAQUZMNFTFKE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34N4O4 |
| Molecular Weight | 454.60 g/mol |
| Exact Mass | 454.25800558 g/mol |
| Topological Polar Surface Area (TPSA) | 98.80 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.24 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-Benzyl-12-(2-methylpropyl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/3-benzyl-12-2-methylpropyl-141013-tetrazatricyclo13300610octadecane-251114-tetrone.jpg "2D Structure of 3-Benzyl-12-(2-methylpropyl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9612 | 96.12% |
| Caco-2 | - | 0.6836 | 68.36% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6285 | 62.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9257 | 92.57% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8590 | 85.90% |
| P-glycoprotein inhibitior | + | 0.7270 | 72.70% |
| P-glycoprotein substrate | + | 0.7022 | 70.22% |
| CYP3A4 substrate | + | 0.5369 | 53.69% |
| CYP2C9 substrate | - | 0.6180 | 61.80% |
| CYP2D6 substrate | - | 0.7959 | 79.59% |
| CYP3A4 inhibition | - | 0.9119 | 91.19% |
| CYP2C9 inhibition | - | 0.7938 | 79.38% |
| CYP2C19 inhibition | - | 0.6476 | 64.76% |
| CYP2D6 inhibition | - | 0.9304 | 93.04% |
| CYP1A2 inhibition | - | 0.9350 | 93.50% |
| CYP2C8 inhibition | - | 0.8843 | 88.43% |
| CYP inhibitory promiscuity | - | 0.8052 | 80.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6944 | 69.44% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9840 | 98.40% |
| Skin irritation | - | 0.7783 | 77.83% |
| Skin corrosion | - | 0.9264 | 92.64% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6472 | 64.72% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9129 | 91.29% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.5792 | 57.92% |
| Acute Oral Toxicity (c) | III | 0.6769 | 67.69% |
| Estrogen receptor binding | + | 0.5347 | 53.47% |
| Androgen receptor binding | + | 0.6552 | 65.52% |
| Thyroid receptor binding | - | 0.6358 | 63.58% |
| Glucocorticoid receptor binding | - | 0.5179 | 51.79% |
| Aromatase binding | - | 0.6650 | 66.50% |
| PPAR gamma | + | 0.5251 | 52.51% |
| Honey bee toxicity | - | 0.9264 | 92.64% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8728 | 87.28% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.81% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.78% | 96.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 96.35% | 92.97% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.02% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.56% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.57% | 85.14% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 89.78% | 96.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.04% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.01% | 90.08% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 88.85% | 82.38% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.90% | 97.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.51% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.15% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.12% | 94.45% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 85.35% | 90.65% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.34% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.33% | 90.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.68% | 93.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.55% | 97.14% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 81.80% | 91.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.13% | 86.33% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.02% | 90.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74332979 |
| LOTUS | LTS0006373 |
| wikiData | Q103818380 |