4-[[2-Butan-2-yl-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
| Internal ID | 69db2780-d374-450e-911c-2c6f738db540 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 4-[[2-butan-2-yl-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid |
| SMILES (Canonical) | CCCCCC(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CC3=CC=C(C=C3)O)O)C(C)CC)C)CC4=CC=C(C=C4)O)C(C)C)C |
| SMILES (Isomeric) | CCCCCC(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CC3=CC=C(C=C3)O)O)C(C)CC)C)CC4=CC=C(C=C4)O)C(C)C)C |
| InChI | InChI=1S/C49H69N7O14/c1-8-10-11-12-37(59)50-35(25-39(61)62)44(64)54-41-28(6)70-49(69)40(26(3)4)53-45(65)36(24-30-15-19-32(58)20-16-30)55(7)48(68)42(27(5)9-2)56-38(60)22-21-33(47(56)67)51-43(63)34(52-46(41)66)23-29-13-17-31(57)18-14-29/h13-20,26-28,33-36,38,40-42,57-58,60H,8-12,21-25H2,1-7H3,(H,50,59)(H,51,63)(H,52,66)(H,53,65)(H,54,64)(H,61,62) |
| InChI Key | GHKMHLKAFWFBIP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H69N7O14 |
| Molecular Weight | 980.10 g/mol |
| Exact Mass | 979.49024990 g/mol |
| Topological Polar Surface Area (TPSA) | 310.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 1.15 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of 4-[[2-Butan-2-yl-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/fc007f90-84a2-11ee-a954-db5f3199d218.jpg "2D Structure of 4-[[2-Butan-2-yl-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7004 | 70.04% |
| Caco-2 | - | 0.8678 | 86.78% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.4456 | 44.56% |
| OATP2B1 inhibitior | - | 0.7168 | 71.68% |
| OATP1B1 inhibitior | + | 0.7982 | 79.82% |
| OATP1B3 inhibitior | + | 0.8994 | 89.94% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9140 | 91.40% |
| BSEP inhibitior | + | 0.9117 | 91.17% |
| P-glycoprotein inhibitior | + | 0.7430 | 74.30% |
| P-glycoprotein substrate | + | 0.8808 | 88.08% |
| CYP3A4 substrate | + | 0.7237 | 72.37% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8595 | 85.95% |
| CYP3A4 inhibition | - | 0.5876 | 58.76% |
| CYP2C9 inhibition | - | 0.8599 | 85.99% |
| CYP2C19 inhibition | - | 0.8327 | 83.27% |
| CYP2D6 inhibition | - | 0.8609 | 86.09% |
| CYP1A2 inhibition | - | 0.9196 | 91.96% |
| CYP2C8 inhibition | + | 0.7665 | 76.65% |
| CYP inhibitory promiscuity | - | 0.9459 | 94.59% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6504 | 65.04% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9041 | 90.41% |
| Skin irritation | - | 0.7901 | 79.01% |
| Skin corrosion | - | 0.9268 | 92.68% |
| Ames mutagenesis | - | 0.5528 | 55.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4285 | 42.85% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8899 | 88.99% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6603 | 66.03% |
| Acute Oral Toxicity (c) | III | 0.6556 | 65.56% |
| Estrogen receptor binding | + | 0.8236 | 82.36% |
| Androgen receptor binding | + | 0.7016 | 70.16% |
| Thyroid receptor binding | + | 0.5853 | 58.53% |
| Glucocorticoid receptor binding | + | 0.5867 | 58.67% |
| Aromatase binding | + | 0.5918 | 59.18% |
| PPAR gamma | + | 0.7921 | 79.21% |
| Honey bee toxicity | - | 0.7556 | 75.56% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6215 | 62.15% |
| Fish aquatic toxicity | + | 0.9554 | 95.54% |
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 | 99.96% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.95% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.97% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.53% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.62% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.35% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.60% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.13% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.73% | 95.89% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 93.52% | 90.93% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.92% | 93.67% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.99% | 92.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.23% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.62% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.46% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.44% | 90.71% |
| CHEMBL1949 | P62937 | Cyclophilin A | 90.01% | 98.57% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.95% | 96.38% |
| CHEMBL3776 | Q14790 | Caspase-8 | 88.88% | 97.06% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 88.57% | 85.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.68% | 92.50% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.13% | 82.38% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.05% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.64% | 97.14% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.58% | 97.64% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.18% | 99.23% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.92% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.54% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.91% | 89.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.65% | 91.19% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.92% | 94.66% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.74% | 95.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.61% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.94% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.09% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.08% | 98.59% |
| CHEMBL3468 | P55210 | Caspase-7 | 81.06% | 95.68% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.58% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.14% | 93.03% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 73837060 |
| LOTUS | LTS0055382 |
| wikiData | Q27155530 |