11-Benzyl-4,18-di(butan-2-yl)-7,21,25-trimethyl-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octazapentacyclo[24.2.1.15,8.112,15.119,22]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone
| Internal ID | bf105e50-409b-4dd3-852c-6a3ad55e40db |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 11-benzyl-4,18-di(butan-2-yl)-7,21,25-trimethyl-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octazapentacyclo[24.2.1.15,8.112,15.119,22]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H48N8O6S2/c1-8-18(3)27-35-45-29(21(6)51-35)33(49)39-20(5)37-41-25(16-53-37)31(47)43-28(19(4)9-2)36-46-30(22(7)52-36)34(50)40-24(15-23-13-11-10-12-14-23)38-42-26(17-54-38)32(48)44-27/h10-14,16-22,24,27-30H,8-9,15H2,1-7H3,(H,39,49)(H,40,50)(H,43,47)(H,44,48) |
| InChI Key | HZUISCIYFHWTKA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H48N8O6S2 |
| Molecular Weight | 777.00 g/mol |
| Exact Mass | 776.31382363 g/mol |
| Topological Polar Surface Area (TPSA) | 242.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.55 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 11-Benzyl-4,18-di(butan-2-yl)-7,21,25-trimethyl-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octazapentacyclo[24.2.1.15,8.112,15.119,22]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/c6561dc0-8652-11ee-b9b9-cd8b7dce2afe.jpg "2D Structure of 11-Benzyl-4,18-di(butan-2-yl)-7,21,25-trimethyl-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octazapentacyclo[24.2.1.15,8.112,15.119,22]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9640 | 96.40% |
| Caco-2 | - | 0.8464 | 84.64% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4229 | 42.29% |
| OATP2B1 inhibitior | + | 0.7145 | 71.45% |
| OATP1B1 inhibitior | + | 0.8557 | 85.57% |
| OATP1B3 inhibitior | + | 0.9365 | 93.65% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9776 | 97.76% |
| P-glycoprotein inhibitior | + | 0.7884 | 78.84% |
| P-glycoprotein substrate | + | 0.6397 | 63.97% |
| CYP3A4 substrate | + | 0.6117 | 61.17% |
| CYP2C9 substrate | - | 0.5791 | 57.91% |
| CYP2D6 substrate | - | 0.8726 | 87.26% |
| CYP3A4 inhibition | - | 0.6656 | 66.56% |
| CYP2C9 inhibition | - | 0.6825 | 68.25% |
| CYP2C19 inhibition | - | 0.6678 | 66.78% |
| CYP2D6 inhibition | - | 0.8795 | 87.95% |
| CYP1A2 inhibition | - | 0.6375 | 63.75% |
| CYP2C8 inhibition | + | 0.6529 | 65.29% |
| CYP inhibitory promiscuity | - | 0.6914 | 69.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6038 | 60.38% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9185 | 91.85% |
| Skin irritation | - | 0.7763 | 77.63% |
| Skin corrosion | - | 0.9352 | 93.52% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6821 | 68.21% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8300 | 83.00% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6869 | 68.69% |
| Acute Oral Toxicity (c) | III | 0.5889 | 58.89% |
| Estrogen receptor binding | + | 0.7898 | 78.98% |
| Androgen receptor binding | + | 0.7620 | 76.20% |
| Thyroid receptor binding | + | 0.6397 | 63.97% |
| Glucocorticoid receptor binding | + | 0.7029 | 70.29% |
| Aromatase binding | + | 0.6186 | 61.86% |
| PPAR gamma | + | 0.7482 | 74.82% |
| Honey bee toxicity | - | 0.7890 | 78.90% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7771 | 77.71% |
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 | 98.51% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.20% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.95% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.56% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.78% | 96.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.76% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.35% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.88% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.84% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.45% | 93.03% |
| CHEMBL1949 | P62937 | Cyclophilin A | 87.35% | 98.57% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.28% | 98.59% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.13% | 94.00% |
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 | 14542135 |
| LOTUS | LTS0109398 |
| wikiData | Q105035889 |