N-[2-[[15-(3-amino-3-oxopropyl)-2-benzyl-21-hydroxy-5-[(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]-2-oxoethyl]hexanamide
| Internal ID | a8d138d0-f3bd-4ea9-a1f6-c18acdba4502 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[2-[[15-(3-amino-3-oxopropyl)-2-benzyl-21-hydroxy-5-[(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]-2-oxoethyl]hexanamide |
| SMILES (Canonical) | CCCCCC(=O)NCC(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CCC(=O)N)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C |
| SMILES (Isomeric) | CCCCCC(=O)NCC(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CCC(=O)N)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C |
| InChI | InChI=1S/C46H64N8O12/c1-6-7-9-14-36(57)48-25-37(58)51-40-27(4)66-46(65)39(26(2)3)52-42(61)33(23-29-15-17-30(55)18-16-29)53(5)45(64)34(24-28-12-10-8-11-13-28)54-38(59)22-20-32(44(54)63)50-41(60)31(49-43(40)62)19-21-35(47)56/h8,10-13,15-18,26-27,31-34,38-40,55,59H,6-7,9,14,19-25H2,1-5H3,(H2,47,56)(H,48,57)(H,49,62)(H,50,60)(H,51,58)(H,52,61) |
| InChI Key | FYGDKMFIZJPROV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H64N8O12 |
| Molecular Weight | 921.00 g/mol |
| Exact Mass | 920.46436951 g/mol |
| Topological Polar Surface Area (TPSA) | 296.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | -0.18 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of N-[2-[[15-(3-amino-3-oxopropyl)-2-benzyl-21-hydroxy-5-[(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]-2-oxoethyl]hexanamide](https://plantaedb.com/storage/docs/compounds/2023/11/3e6828d0-86ac-11ee-bccd-27a73e940f23.jpg "2D Structure of N-[2-[[15-(3-amino-3-oxopropyl)-2-benzyl-21-hydroxy-5-[(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]-2-oxoethyl]hexanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6647 | 66.47% |
| Caco-2 | - | 0.8735 | 87.35% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.4601 | 46.01% |
| OATP2B1 inhibitior | - | 0.7120 | 71.20% |
| OATP1B1 inhibitior | + | 0.8052 | 80.52% |
| OATP1B3 inhibitior | + | 0.9168 | 91.68% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9280 | 92.80% |
| P-glycoprotein inhibitior | + | 0.7505 | 75.05% |
| P-glycoprotein substrate | + | 0.8794 | 87.94% |
| CYP3A4 substrate | + | 0.7187 | 71.87% |
| CYP2C9 substrate | - | 0.7984 | 79.84% |
| CYP2D6 substrate | - | 0.8442 | 84.42% |
| CYP3A4 inhibition | - | 0.7577 | 75.77% |
| CYP2C9 inhibition | - | 0.9023 | 90.23% |
| CYP2C19 inhibition | - | 0.8687 | 86.87% |
| CYP2D6 inhibition | - | 0.8560 | 85.60% |
| CYP1A2 inhibition | - | 0.9380 | 93.80% |
| CYP2C8 inhibition | + | 0.7673 | 76.73% |
| CYP inhibitory promiscuity | - | 0.9892 | 98.92% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6232 | 62.32% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9073 | 90.73% |
| Skin irritation | - | 0.7936 | 79.36% |
| Skin corrosion | - | 0.9309 | 93.09% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4258 | 42.58% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8909 | 89.09% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8989 | 89.89% |
| Acute Oral Toxicity (c) | III | 0.6359 | 63.59% |
| Estrogen receptor binding | + | 0.8523 | 85.23% |
| Androgen receptor binding | + | 0.7027 | 70.27% |
| Thyroid receptor binding | + | 0.5900 | 59.00% |
| Glucocorticoid receptor binding | + | 0.5552 | 55.52% |
| Aromatase binding | + | 0.5932 | 59.32% |
| PPAR gamma | + | 0.7828 | 78.28% |
| Honey bee toxicity | - | 0.7535 | 75.35% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9062 | 90.62% |
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 | 99.93% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.53% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.02% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.17% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.17% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.50% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.23% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.61% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.48% | 90.08% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.32% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.86% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.03% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.57% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.34% | 96.47% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.59% | 93.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.44% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.34% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.30% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.28% | 97.25% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.84% | 82.38% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.81% | 95.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 85.75% | 98.57% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.07% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.58% | 97.29% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.60% | 90.71% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.81% | 83.82% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.70% | 93.04% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.77% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.20% | 93.03% |
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compound!
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| PubChem | 163027327 |
| LOTUS | LTS0206667 |
| wikiData | Q105297206 |