8-Benzyl-15-butan-2-yl-26-methyl-22-propan-2-yl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone
| Internal ID | 0b81c38a-0e4c-4549-9bb6-2df24b82195a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 8-benzyl-15-butan-2-yl-26-methyl-22-propan-2-yl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H43N7O5S2/c1-6-19(4)27-34-38-23(16-49-34)29(43)36-22(15-21-11-8-7-9-12-21)35(46)42-14-10-13-25(42)32-41-28(20(5)47-32)31(45)39-26(18(2)3)33-37-24(17-48-33)30(44)40-27/h7-9,11-12,16-20,22,25-28H,6,10,13-15H2,1-5H3,(H,36,43)(H,39,45)(H,40,44) |
| InChI Key | JQFURXDLANWKPX-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H43N7O5S2 |
| Molecular Weight | 705.90 g/mol |
| Exact Mass | 705.27670984 g/mol |
| Topological Polar Surface Area (TPSA) | 211.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.46 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 8-Benzyl-15-butan-2-yl-26-methyl-22-propan-2-yl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/1871f080-83d0-11ee-bff2-5128c11c8e3d.jpg "2D Structure of 8-Benzyl-15-butan-2-yl-26-methyl-22-propan-2-yl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8540 | 85.40% |
| Caco-2 | - | 0.8407 | 84.07% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4256 | 42.56% |
| OATP2B1 inhibitior | + | 0.7127 | 71.27% |
| OATP1B1 inhibitior | + | 0.8408 | 84.08% |
| OATP1B3 inhibitior | + | 0.9294 | 92.94% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9604 | 96.04% |
| P-glycoprotein inhibitior | + | 0.8060 | 80.60% |
| P-glycoprotein substrate | + | 0.7608 | 76.08% |
| CYP3A4 substrate | + | 0.6708 | 67.08% |
| CYP2C9 substrate | - | 0.7773 | 77.73% |
| CYP2D6 substrate | - | 0.8570 | 85.70% |
| CYP3A4 inhibition | + | 0.5654 | 56.54% |
| CYP2C9 inhibition | - | 0.7401 | 74.01% |
| CYP2C19 inhibition | - | 0.6153 | 61.53% |
| CYP2D6 inhibition | - | 0.8555 | 85.55% |
| CYP1A2 inhibition | - | 0.7715 | 77.15% |
| CYP2C8 inhibition | + | 0.6476 | 64.76% |
| CYP inhibitory promiscuity | - | 0.7775 | 77.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6257 | 62.57% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9339 | 93.39% |
| Skin irritation | - | 0.7720 | 77.20% |
| Skin corrosion | - | 0.9196 | 91.96% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7142 | 71.42% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5534 | 55.34% |
| skin sensitisation | - | 0.8484 | 84.84% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6879 | 68.79% |
| Acute Oral Toxicity (c) | III | 0.6326 | 63.26% |
| Estrogen receptor binding | + | 0.7923 | 79.23% |
| Androgen receptor binding | + | 0.7283 | 72.83% |
| Thyroid receptor binding | + | 0.6065 | 60.65% |
| Glucocorticoid receptor binding | + | 0.6850 | 68.50% |
| Aromatase binding | + | 0.5916 | 59.16% |
| PPAR gamma | + | 0.7342 | 73.42% |
| Honey bee toxicity | - | 0.7869 | 78.69% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9686 | 96.86% |
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 | 99.64% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.79% | 96.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.70% | 97.64% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 94.03% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.61% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.83% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.15% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.45% | 99.23% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 90.60% | 82.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.48% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.45% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.04% | 93.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.75% | 99.18% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.33% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.89% | 94.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 83.81% | 80.71% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 83.29% | 87.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.26% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.22% | 94.73% |
| CHEMBL1949 | P62937 | Cyclophilin A | 80.69% | 98.57% |
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 | 74028297 |
| LOTUS | LTS0154537 |
| wikiData | Q105133468 |