4,11-Dibenzyl-20-butan-2-yl-27,48-dimethyl-45-propan-2-yl-6,22,47-trioxa-3,10,13,19,26,29,35,41,44,49,50,51-dodecazaheptacyclo[44.2.1.15,8.121,24.013,17.029,33.035,39]henpentaconta-1(48),5(51),7,21(50),23,46(49)-hexaene-2,9,12,18,25,28,34,40,43-nonone
| Internal ID | 5817037e-c7de-4b8a-ab9d-5c54b9587636 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 4,11-dibenzyl-20-butan-2-yl-27,48-dimethyl-45-propan-2-yl-6,22,47-trioxa-3,10,13,19,26,29,35,41,44,49,50,51-dodecazaheptacyclo[44.2.1.15,8.121,24.013,17.029,33.035,39]henpentaconta-1(48),5(51),7,21(50),23,46(49)-hexaene-2,9,12,18,25,28,34,40,43-nonone |
| SMILES (Canonical) | CCC(C)C1C2=NC(=CO2)C(=O)NC(C(=O)N3CCCC3C(=O)N4CCCC4C(=O)NCC(=O)NC(C5=NC(=C(O5)C)C(=O)NC(C6=NC(=CO6)C(=O)NC(C(=O)N7CCCC7C(=O)N1)CC8=CC=CC=C8)CC9=CC=CC=C9)C(C)C)C |
| SMILES (Isomeric) | CCC(C)C1C2=NC(=CO2)C(=O)NC(C(=O)N3CCCC3C(=O)N4CCCC4C(=O)NCC(=O)NC(C5=NC(=C(O5)C)C(=O)NC(C6=NC(=CO6)C(=O)NC(C(=O)N7CCCC7C(=O)N1)CC8=CC=CC=C8)CC9=CC=CC=C9)C(C)C)C |
| InChI | InChI=1S/C59H72N12O12/c1-7-33(4)47-55-65-40(31-82-55)49(73)61-34(5)57(78)71-26-16-23-44(71)59(80)70-25-14-21-42(70)51(75)60-29-45(72)66-46(32(2)3)56-68-48(35(6)83-56)53(77)62-38(27-36-17-10-8-11-18-36)54-64-41(30-81-54)50(74)63-39(28-37-19-12-9-13-20-37)58(79)69-24-15-22-43(69)52(76)67-47/h8-13,17-20,30-34,38-39,42-44,46-47H,7,14-16,21-29H2,1-6H3,(H,60,75)(H,61,73)(H,62,77)(H,63,74)(H,66,72)(H,67,76) |
| InChI Key | LRFQMOZAQWOOPZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C59H72N12O12 |
| Molecular Weight | 1141.30 g/mol |
| Exact Mass | 1140.53926578 g/mol |
| Topological Polar Surface Area (TPSA) | 314.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.95 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 4,11-Dibenzyl-20-butan-2-yl-27,48-dimethyl-45-propan-2-yl-6,22,47-trioxa-3,10,13,19,26,29,35,41,44,49,50,51-dodecazaheptacyclo[44.2.1.15,8.121,24.013,17.029,33.035,39]henpentaconta-1(48),5(51),7,21(50),23,46(49)-hexaene-2,9,12,18,25,28,34,40,43-nonone](https://plantaedb.com/storage/docs/compounds/2023/11/cd7d66a0-8279-11ee-a7f5-d9326593c60b.jpg "2D Structure of 4,11-Dibenzyl-20-butan-2-yl-27,48-dimethyl-45-propan-2-yl-6,22,47-trioxa-3,10,13,19,26,29,35,41,44,49,50,51-dodecazaheptacyclo[44.2.1.15,8.121,24.013,17.029,33.035,39]henpentaconta-1(48),5(51),7,21(50),23,46(49)-hexaene-2,9,12,18,25,28,34,40,43-nonone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9170 | 91.70% |
| Caco-2 | - | 0.8650 | 86.50% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4778 | 47.78% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.8322 | 83.22% |
| OATP1B3 inhibitior | + | 0.9219 | 92.19% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9664 | 96.64% |
| P-glycoprotein inhibitior | + | 0.7469 | 74.69% |
| P-glycoprotein substrate | + | 0.8383 | 83.83% |
| CYP3A4 substrate | + | 0.7086 | 70.86% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8795 | 87.95% |
| CYP3A4 inhibition | + | 0.5415 | 54.15% |
| CYP2C9 inhibition | - | 0.7124 | 71.24% |
| CYP2C19 inhibition | - | 0.6475 | 64.75% |
| CYP2D6 inhibition | - | 0.8548 | 85.48% |
| CYP1A2 inhibition | - | 0.8630 | 86.30% |
| CYP2C8 inhibition | + | 0.7867 | 78.67% |
| CYP inhibitory promiscuity | - | 0.8232 | 82.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6096 | 60.96% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.8981 | 89.81% |
| Skin irritation | - | 0.8108 | 81.08% |
| Skin corrosion | - | 0.9312 | 93.12% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7033 | 70.33% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5767 | 57.67% |
| skin sensitisation | - | 0.9029 | 90.29% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.5871 | 58.71% |
| Acute Oral Toxicity (c) | III | 0.6285 | 62.85% |
| Estrogen receptor binding | + | 0.7513 | 75.13% |
| Androgen receptor binding | + | 0.7606 | 76.06% |
| Thyroid receptor binding | + | 0.6437 | 64.37% |
| Glucocorticoid receptor binding | + | 0.6750 | 67.50% |
| Aromatase binding | + | 0.7107 | 71.07% |
| PPAR gamma | + | 0.7966 | 79.66% |
| Honey bee toxicity | - | 0.7262 | 72.62% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8386 | 83.86% |
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% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.77% | 85.14% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.74% | 97.64% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 93.71% | 87.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.42% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.44% | 93.03% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 92.14% | 92.97% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.01% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.81% | 97.09% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 91.55% | 82.38% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.18% | 91.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.88% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.48% | 99.23% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 89.35% | 99.18% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.68% | 95.56% |
| CHEMBL1801 | P00747 | Plasminogen | 88.17% | 92.44% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.96% | 95.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.18% | 90.08% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.89% | 94.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 85.04% | 96.39% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.72% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.29% | 90.71% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 82.80% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.69% | 94.73% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 82.45% | 95.34% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 82.19% | 97.50% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 81.82% | 96.69% |
| CHEMBL4071 | P08311 | Cathepsin G | 81.69% | 94.64% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.27% | 97.53% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 80.72% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.42% | 90.17% |
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 | 73803348 |
| LOTUS | LTS0004975 |
| wikiData | Q105156111 |