(4R,5S,8S,11S,18R,19S,22S,25R)-25-benzyl-8-[(2S)-butan-2-yl]-4,11,18-trimethyl-22-(2-methylpropyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octazapentacyclo[24.2.1.12,5.112,15.116,19]dotriaconta-1(28),2(32),12(31),14,16(30),26(29)-hexaene-6,9,20,23-tetrone
| Internal ID | 7244b678-6ef6-435c-8537-a89ffccd1a99 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (4R,5S,8S,11S,18R,19S,22S,25R)-25-benzyl-8-[(2S)-butan-2-yl]-4,11,18-trimethyl-22-(2-methylpropyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octazapentacyclo[24.2.1.12,5.112,15.116,19]dotriaconta-1(28),2(32),12(31),14,16(30),26(29)-hexaene-6,9,20,23-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H48N8O6S2/c1-8-19(4)28-32(48)39-20(5)37-42-26(16-53-37)35-45-29(21(6)51-35)33(49)40-24(14-18(2)3)31(47)41-25(15-23-12-10-9-11-13-23)38-43-27(17-54-38)36-46-30(22(7)52-36)34(50)44-28/h9-13,16-22,24-25,28-30H,8,14-15H2,1-7H3,(H,39,48)(H,40,49)(H,41,47)(H,44,50)/t19-,20-,21+,22+,24-,25+,28-,29-,30-/m0/s1 |
| InChI Key | PLJBTZRDLFXOBO-YEXMQYPISA-N |
| Popularity | 2 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) | 4.02 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (4R,5S,8S,11S,18R,19S,22S,25R)-25-benzyl-8-[(2S)-butan-2-yl]-4,11,18-trimethyl-22-(2-methylpropyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octazapentacyclo[24.2.1.12,5.112,15.116,19]dotriaconta-1(28),2(32),12(31),14,16(30),26(29)-hexaene-6,9,20,23-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/ddc4b620-8725-11ee-a8a0-afe6cf238a3a.jpg "2D Structure of (4R,5S,8S,11S,18R,19S,22S,25R)-25-benzyl-8-[(2S)-butan-2-yl]-4,11,18-trimethyl-22-(2-methylpropyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octazapentacyclo[24.2.1.12,5.112,15.116,19]dotriaconta-1(28),2(32),12(31),14,16(30),26(29)-hexaene-6,9,20,23-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9045 | 90.45% |
| Caco-2 | - | 0.8604 | 86.04% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4450 | 44.50% |
| OATP2B1 inhibitior | + | 0.7180 | 71.80% |
| OATP1B1 inhibitior | + | 0.8471 | 84.71% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9560 | 95.60% |
| P-glycoprotein inhibitior | + | 0.7861 | 78.61% |
| P-glycoprotein substrate | + | 0.7018 | 70.18% |
| CYP3A4 substrate | + | 0.6350 | 63.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8755 | 87.55% |
| CYP3A4 inhibition | - | 0.6678 | 66.78% |
| CYP2C9 inhibition | - | 0.7280 | 72.80% |
| CYP2C19 inhibition | - | 0.6848 | 68.48% |
| CYP2D6 inhibition | - | 0.8902 | 89.02% |
| CYP1A2 inhibition | - | 0.7279 | 72.79% |
| CYP2C8 inhibition | + | 0.6619 | 66.19% |
| CYP inhibitory promiscuity | - | 0.6677 | 66.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6195 | 61.95% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9206 | 92.06% |
| Skin irritation | - | 0.7754 | 77.54% |
| Skin corrosion | - | 0.9280 | 92.80% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7029 | 70.29% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5427 | 54.27% |
| skin sensitisation | - | 0.8230 | 82.30% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6480 | 64.80% |
| Acute Oral Toxicity (c) | III | 0.5763 | 57.63% |
| Estrogen receptor binding | + | 0.7811 | 78.11% |
| Androgen receptor binding | + | 0.7755 | 77.55% |
| Thyroid receptor binding | + | 0.6105 | 61.05% |
| Glucocorticoid receptor binding | + | 0.6850 | 68.50% |
| Aromatase binding | + | 0.5778 | 57.78% |
| PPAR gamma | + | 0.7076 | 70.76% |
| Honey bee toxicity | - | 0.7555 | 75.55% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9188 | 91.88% |
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 | 98.61% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.55% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.62% | 86.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.20% | 97.64% |
| CHEMBL1949 | P62937 | Cyclophilin A | 91.66% | 98.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.98% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.44% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.38% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.66% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.92% | 94.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.98% | 93.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.95% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.64% | 94.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.08% | 93.67% |
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 | 162998363 |
| LOTUS | LTS0168093 |
| wikiData | Q105210961 |