(4S,7R,8S,11R,18S,21R,22S,25R)-11-benzyl-4-butan-2-yl-7,21,25-trimethyl-18-(2-methylpropyl)-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 | e76a226c-4ac4-49bc-a23b-12e05993592f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (4S,7R,8S,11R,18S,21R,22S,25R)-11-benzyl-4-butan-2-yl-7,21,25-trimethyl-18-(2-methylpropyl)-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/c1-8-19(4)28-36-46-30(22(7)52-36)34(50)41-25(15-23-12-10-9-11-13-23)38-43-26(17-54-38)31(47)40-24(14-18(2)3)35-45-29(21(6)51-35)33(49)39-20(5)37-42-27(16-53-37)32(48)44-28/h9-13,16-22,24-25,28-30H,8,14-15H2,1-7H3,(H,39,49)(H,40,47)(H,41,50)(H,44,48)/t19?,20-,21-,22-,24+,25-,28+,29+,30+/m1/s1 |
| InChI Key | FDAPKNJHIHKHDM-FGHJXDJZSA-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 |
| NSC-692978 |
![2D Structure of (4S,7R,8S,11R,18S,21R,22S,25R)-11-benzyl-4-butan-2-yl-7,21,25-trimethyl-18-(2-methylpropyl)-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/2023/11/38364720-85bf-11ee-bf0d-3b1e7b3ced1a.jpg "2D Structure of (4S,7R,8S,11R,18S,21R,22S,25R)-11-benzyl-4-butan-2-yl-7,21,25-trimethyl-18-(2-methylpropyl)-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 | + | 0.9696 | 96.96% |
| Caco-2 | - | 0.8485 | 84.85% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4553 | 45.53% |
| OATP2B1 inhibitior | + | 0.7145 | 71.45% |
| OATP1B1 inhibitior | + | 0.8463 | 84.63% |
| OATP1B3 inhibitior | + | 0.9361 | 93.61% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9863 | 98.63% |
| P-glycoprotein inhibitior | + | 0.7944 | 79.44% |
| P-glycoprotein substrate | + | 0.7213 | 72.13% |
| CYP3A4 substrate | + | 0.6459 | 64.59% |
| CYP2C9 substrate | - | 0.5791 | 57.91% |
| CYP2D6 substrate | - | 0.8726 | 87.26% |
| CYP3A4 inhibition | - | 0.7682 | 76.82% |
| CYP2C9 inhibition | - | 0.7059 | 70.59% |
| CYP2C19 inhibition | - | 0.6510 | 65.10% |
| CYP2D6 inhibition | - | 0.8817 | 88.17% |
| CYP1A2 inhibition | - | 0.6612 | 66.12% |
| CYP2C8 inhibition | + | 0.7098 | 70.98% |
| CYP inhibitory promiscuity | - | 0.7304 | 73.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6097 | 60.97% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9211 | 92.11% |
| Skin irritation | - | 0.7762 | 77.62% |
| Skin corrosion | - | 0.9313 | 93.13% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7288 | 72.88% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8210 | 82.10% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7141 | 71.41% |
| Acute Oral Toxicity (c) | III | 0.5892 | 58.92% |
| Estrogen receptor binding | + | 0.7905 | 79.05% |
| Androgen receptor binding | + | 0.7655 | 76.55% |
| Thyroid receptor binding | + | 0.6300 | 63.00% |
| Glucocorticoid receptor binding | + | 0.7019 | 70.19% |
| Aromatase binding | + | 0.6187 | 61.87% |
| PPAR gamma | + | 0.7508 | 75.08% |
| Honey bee toxicity | - | 0.7447 | 74.47% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8435 | 84.35% |
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 | 99.08% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.45% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.36% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.24% | 94.73% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.26% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.04% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.16% | 96.09% |
| CHEMBL1949 | P62937 | Cyclophilin A | 89.78% | 98.57% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.78% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.83% | 95.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.60% | 94.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.09% | 98.59% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.44% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.34% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 392479 |
| LOTUS | LTS0179176 |
| wikiData | Q105104926 |