3-[6-Butan-2-yl-3-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-23-methyl-18-[(4-methylphenyl)methyl]-2,5,8,11,14,20-hexaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracos-16-en-9-yl]propanamide
| Internal ID | c7b51d55-c53c-4a3c-8ece-8c6c05d6a949 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 3-[6-butan-2-yl-3-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-23-methyl-18-[(4-methylphenyl)methyl]-2,5,8,11,14,20-hexaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracos-16-en-9-yl]propanamide |
| SMILES (Canonical) | CCC(C)C1C(=O)NC(C(=O)N2CC(CC2C(=O)NC(C=NC(C(=O)NCC(=O)NC(C(=O)N1)CCC(=O)N)CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)C)C)CO |
| SMILES (Isomeric) | CCC(C)C1C(=O)NC(C(=O)N2CC(CC2C(=O)NC(C=NC(C(=O)NCC(=O)NC(C(=O)N1)CCC(=O)N)CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)C)C)CO |
| InChI | InChI=1S/C41H56N8O9/c1-5-25(4)36-40(57)47-32(22-50)41(58)49-21-24(3)16-33(49)39(56)45-28(17-26-8-6-23(2)7-9-26)19-43-31(18-27-10-12-29(51)13-11-27)37(54)44-20-35(53)46-30(38(55)48-36)14-15-34(42)52/h6-13,19,24-25,28,30-33,36,50-51H,5,14-18,20-22H2,1-4H3,(H2,42,52)(H,44,54)(H,45,56)(H,46,53)(H,47,57)(H,48,55) |
| InChI Key | IFBHVTFUCLENGH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H56N8O9 |
| Molecular Weight | 804.90 g/mol |
| Exact Mass | 804.41702539 g/mol |
| Topological Polar Surface Area (TPSA) | 262.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | -0.46 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 3-[6-Butan-2-yl-3-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-23-methyl-18-[(4-methylphenyl)methyl]-2,5,8,11,14,20-hexaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracos-16-en-9-yl]propanamide](https://plantaedb.com/storage/docs/compounds/2023/11/7a91fb70-86bb-11ee-880b-cd2795baabae.jpg "2D Structure of 3-[6-Butan-2-yl-3-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-23-methyl-18-[(4-methylphenyl)methyl]-2,5,8,11,14,20-hexaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracos-16-en-9-yl]propanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9197 | 91.97% |
| Caco-2 | - | 0.8854 | 88.54% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5509 | 55.09% |
| OATP2B1 inhibitior | + | 0.5523 | 55.23% |
| OATP1B1 inhibitior | + | 0.8229 | 82.29% |
| OATP1B3 inhibitior | + | 0.9358 | 93.58% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9684 | 96.84% |
| P-glycoprotein inhibitior | + | 0.7592 | 75.92% |
| P-glycoprotein substrate | + | 0.8724 | 87.24% |
| CYP3A4 substrate | + | 0.7064 | 70.64% |
| CYP2C9 substrate | - | 0.7948 | 79.48% |
| CYP2D6 substrate | - | 0.8212 | 82.12% |
| CYP3A4 inhibition | - | 0.7068 | 70.68% |
| CYP2C9 inhibition | - | 0.9404 | 94.04% |
| CYP2C19 inhibition | - | 0.9111 | 91.11% |
| CYP2D6 inhibition | - | 0.8280 | 82.80% |
| CYP1A2 inhibition | - | 0.9533 | 95.33% |
| CYP2C8 inhibition | + | 0.7093 | 70.93% |
| CYP inhibitory promiscuity | - | 0.9828 | 98.28% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6029 | 60.29% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9172 | 91.72% |
| Skin irritation | - | 0.7892 | 78.92% |
| Skin corrosion | - | 0.9302 | 93.02% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6480 | 64.80% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5478 | 54.78% |
| skin sensitisation | - | 0.8868 | 88.68% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6046 | 60.46% |
| Acute Oral Toxicity (c) | III | 0.6194 | 61.94% |
| Estrogen receptor binding | + | 0.8296 | 82.96% |
| Androgen receptor binding | + | 0.7165 | 71.65% |
| Thyroid receptor binding | + | 0.5791 | 57.91% |
| Glucocorticoid receptor binding | + | 0.5888 | 58.88% |
| Aromatase binding | + | 0.6083 | 60.83% |
| PPAR gamma | + | 0.7621 | 76.21% |
| Honey bee toxicity | - | 0.7613 | 76.13% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5252 | 52.52% |
| Fish aquatic toxicity | + | 0.7996 | 79.96% |
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 | 99.46% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.22% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.29% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.16% | 97.25% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 94.50% | 88.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.00% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.96% | 100.00% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 92.78% | 99.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.85% | 93.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.25% | 90.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.20% | 90.71% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 90.62% | 90.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.14% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.65% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 89.09% | 82.38% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 88.61% | 94.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.81% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.77% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.77% | 96.90% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.49% | 91.11% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.84% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.31% | 86.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.05% | 97.64% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.54% | 95.50% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.48% | 93.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.21% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.20% | 85.14% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 83.88% | 96.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.85% | 97.79% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.11% | 85.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.05% | 97.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.93% | 93.56% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 81.84% | 92.00% |
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 | 44123339 |
| LOTUS | LTS0148218 |
| wikiData | Q105112078 |