Sna-60-367-11
| Internal ID | 360d8f20-ef70-42af-92f2-8de96de6e96b |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 5-[[5-amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-19-propyl-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-[(3-hydroxy-15-methylhexadecanoyl)amino]-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C75H116N12O20/c1-7-20-56-74(105)87-40-19-24-59(87)72(103)80-54(33-36-60(77)91)69(100)84-57(41-47-25-29-49(89)30-26-47)70(101)85-64(45(5)8-2)75(106)107-51-31-27-48(28-32-51)42-58(71(102)86-65(46(6)88)73(104)81-55(68(99)82-56)35-38-63(95)96)83-66(97)52(23-18-39-76)79-67(98)53(34-37-62(93)94)78-61(92)43-50(90)22-17-15-13-11-9-10-12-14-16-21-44(3)4/h25-32,44-46,50,52-59,64-65,88-90H,7-24,33-43,76H2,1-6H3,(H2,77,91)(H,78,92)(H,79,98)(H,80,103)(H,81,104)(H,82,99)(H,83,97)(H,84,100)(H,85,101)(H,86,102)(H,93,94)(H,95,96) |
| InChI Key | MMSXAXQLKQFZMQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C75H116N12O20 |
| Molecular Weight | 1505.80 g/mol |
| Exact Mass | 1504.84288414 g/mol |
| Topological Polar Surface Area (TPSA) | 513.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 2.11 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 16 |
| Rotatable Bonds | 38 |
| RefChem:183460 |
| 5-((5-amino-1-((10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-((4-hydroxyphenyl)methyl)-3,6,9,12,18,21,24,27-octaoxo-19-propyl-2-oxa-5,8,11,17,20,23,26-heptazatricyclo(28.2.2.013,17)tetratriaconta-1(33),30(34),31-trien-28-yl)amino)-1-oxopentan-2-yl)amino)-4-((3-hydroxy-15-methylhexadecanoyl)amino)-5-oxopentanoic acid |
| 5-[[5-amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-19-propyl-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-[(3-hydroxy-15-methylhexadecanoyl)amino]-5-oxopentanoic acid |
| CHEBI:224325 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6101 | 61.01% |
| Caco-2 | - | 0.8645 | 86.45% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.5479 | 54.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8321 | 83.21% |
| OATP1B3 inhibitior | + | 0.9264 | 92.64% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9552 | 95.52% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8862 | 88.62% |
| CYP3A4 substrate | + | 0.7486 | 74.86% |
| CYP2C9 substrate | - | 0.5968 | 59.68% |
| CYP2D6 substrate | - | 0.7892 | 78.92% |
| CYP3A4 inhibition | - | 0.7161 | 71.61% |
| CYP2C9 inhibition | - | 0.9069 | 90.69% |
| CYP2C19 inhibition | - | 0.8657 | 86.57% |
| CYP2D6 inhibition | - | 0.8535 | 85.35% |
| CYP1A2 inhibition | - | 0.9594 | 95.94% |
| CYP2C8 inhibition | + | 0.8147 | 81.47% |
| CYP inhibitory promiscuity | - | 0.9317 | 93.17% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5960 | 59.60% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.8958 | 89.58% |
| Skin irritation | - | 0.7890 | 78.90% |
| Skin corrosion | - | 0.9292 | 92.92% |
| Ames mutagenesis | - | 0.6737 | 67.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7121 | 71.21% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5198 | 51.98% |
| skin sensitisation | - | 0.8829 | 88.29% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.5516 | 55.16% |
| Acute Oral Toxicity (c) | III | 0.5632 | 56.32% |
| Estrogen receptor binding | + | 0.6063 | 60.63% |
| Androgen receptor binding | + | 0.7341 | 73.41% |
| Thyroid receptor binding | + | 0.6503 | 65.03% |
| Glucocorticoid receptor binding | + | 0.7738 | 77.38% |
| Aromatase binding | + | 0.7437 | 74.37% |
| PPAR gamma | + | 0.7591 | 75.91% |
| Honey bee toxicity | - | 0.6680 | 66.80% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9596 | 95.96% |
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 | 99.97% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.51% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.33% | 94.45% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.80% | 96.61% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 98.58% | 82.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.47% | 91.11% |
| CHEMBL236 | P41143 | Delta opioid receptor | 97.96% | 99.35% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.85% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 96.81% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 96.16% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.12% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.91% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.18% | 95.89% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 95.08% | 94.66% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 95.06% | 98.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.19% | 93.56% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 94.01% | 97.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.58% | 85.14% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.35% | 97.64% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.77% | 90.20% |
| CHEMBL1801 | P00747 | Plasminogen | 91.59% | 92.44% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.43% | 95.50% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 91.20% | 88.10% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 91.04% | 95.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.02% | 96.90% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.94% | 100.00% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 90.21% | 96.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.19% | 96.47% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.16% | 94.45% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 90.11% | 96.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.08% | 97.14% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.00% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.70% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.67% | 95.89% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 89.20% | 98.94% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 87.81% | 85.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.82% | 89.50% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.91% | 90.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.66% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.63% | 82.69% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 85.36% | 99.18% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 85.23% | 96.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.69% | 92.88% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.35% | 96.38% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.98% | 97.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.90% | 91.19% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.78% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.74% | 96.00% |
| CHEMBL4633 | P22001 | Voltage-gated potassium channel subunit Kv1.3 | 82.72% | 100.00% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 82.38% | 98.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.26% | 98.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.04% | 100.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.85% | 92.97% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.51% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589222 |
| LOTUS | LTS0230696 |
| wikiData | Q105168045 |