Trichodepsipeptide B
| Internal ID | 6ecea0c7-9803-4598-b5d4-4334e5248e57 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6S,9S,12S,15S,18S)-15-benzyl-6-(hydroxymethyl)-13-methyl-12,18-bis(2-methylpropyl)-3,9-di(propan-2-yl)-1,4-dioxa-7,10,13,16-tetrazacyclooctadecane-2,5,8,11,14,17-hexone |
| SMILES (Canonical) | CC(C)CC1C(=O)NC(C(=O)NC(C(=O)OC(C(=O)OC(C(=O)NC(C(=O)N1C)CC2=CC=CC=C2)CC(C)C)C(C)C)CO)C(C)C |
| SMILES (Isomeric) | CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)N1C)CC2=CC=CC=C2)CC(C)C)C(C)C)CO)C(C)C |
| InChI | InChI=1S/C35H54N4O9/c1-19(2)15-26-30(41)38-28(21(5)6)32(43)37-25(18-40)34(45)48-29(22(7)8)35(46)47-27(16-20(3)4)31(42)36-24(33(44)39(26)9)17-23-13-11-10-12-14-23/h10-14,19-22,24-29,40H,15-18H2,1-9H3,(H,36,42)(H,37,43)(H,38,41)/t24-,25-,26-,27-,28-,29-/m0/s1 |
| InChI Key | OFQBSWDOEHTKQI-AQRCPPRCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H54N4O9 |
| Molecular Weight | 674.80 g/mol |
| Exact Mass | 674.38907931 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 1.74 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| CHEBI:69614 |
| CHEMBL1835973 |
| Q27137956 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5926 | 59.26% |
| Caco-2 | - | 0.8232 | 82.32% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5113 | 51.13% |
| OATP2B1 inhibitior | + | 0.5703 | 57.03% |
| OATP1B1 inhibitior | + | 0.8490 | 84.90% |
| OATP1B3 inhibitior | + | 0.9077 | 90.77% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7308 | 73.08% |
| P-glycoprotein inhibitior | + | 0.7550 | 75.50% |
| P-glycoprotein substrate | + | 0.7139 | 71.39% |
| CYP3A4 substrate | + | 0.6425 | 64.25% |
| CYP2C9 substrate | - | 0.6012 | 60.12% |
| CYP2D6 substrate | - | 0.8469 | 84.69% |
| CYP3A4 inhibition | - | 0.7188 | 71.88% |
| CYP2C9 inhibition | - | 0.9186 | 91.86% |
| CYP2C19 inhibition | - | 0.9182 | 91.82% |
| CYP2D6 inhibition | - | 0.9361 | 93.61% |
| CYP1A2 inhibition | - | 0.9265 | 92.65% |
| CYP2C8 inhibition | - | 0.6577 | 65.77% |
| CYP inhibitory promiscuity | - | 0.9964 | 99.64% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6476 | 64.76% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9338 | 93.38% |
| Skin irritation | - | 0.7845 | 78.45% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.5254 | 52.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4663 | 46.63% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5935 | 59.35% |
| skin sensitisation | - | 0.8727 | 87.27% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6069 | 60.69% |
| Acute Oral Toxicity (c) | III | 0.6598 | 65.98% |
| Estrogen receptor binding | + | 0.7416 | 74.16% |
| Androgen receptor binding | + | 0.6467 | 64.67% |
| Thyroid receptor binding | + | 0.5630 | 56.30% |
| Glucocorticoid receptor binding | + | 0.7380 | 73.80% |
| Aromatase binding | + | 0.6006 | 60.06% |
| PPAR gamma | + | 0.7160 | 71.60% |
| Honey bee toxicity | - | 0.8571 | 85.71% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.6200 | 62.00% |
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 | 99.19% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.24% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.53% | 95.56% |
| CHEMBL1949 | P62937 | Cyclophilin A | 93.90% | 98.57% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.46% | 85.14% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 90.38% | 89.67% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.54% | 97.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.19% | 90.08% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.64% | 88.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.30% | 96.47% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.14% | 95.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.13% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.88% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.37% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 56602066 |
| LOTUS | LTS0098053 |
| wikiData | Q27137956 |