[(2R,3S)-3-methyl-1-[(2R,3S)-3-methyl-1-[(2R,3S)-3-methyl-1-[(2R,3S)-3-methyl-1-oxo-1-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] (2R,3S)-2-hydroxy-3-methylpentanoate
| Internal ID | fb5a6ded-6be9-42da-93d0-d6bceda9995e |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides |
| IUPAC Name | [(2R,3S)-3-methyl-1-[(2R,3S)-3-methyl-1-[(2R,3S)-3-methyl-1-[(2R,3S)-3-methyl-1-oxo-1-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] (2R,3S)-2-hydroxy-3-methylpentanoate |
| SMILES (Canonical) | CCC(C)C(C(=O)OC(C(C)CC)C(=O)OC(C(C)CC)C(=O)OC(C(C)CC)C(=O)OC(C(C)CC)C(=O)OCC(C(C(C(CO)O)O)O)O)O |
| SMILES (Isomeric) | CC[C@H](C)[C@H](C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@H]([C@@H](C)CC)C(=O)OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O |
| InChI | InChI=1S/C36H64O16/c1-11-18(6)25(40)32(43)49-29(20(8)13-3)34(45)51-31(22(10)15-5)36(47)52-30(21(9)14-4)35(46)50-28(19(7)12-2)33(44)48-17-24(39)27(42)26(41)23(38)16-37/h18-31,37-42H,11-17H2,1-10H3/t18-,19-,20-,21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,31+/m0/s1 |
| InChI Key | CPKXIKIVLSMABL-RKTYOMCRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H64O16 |
| Molecular Weight | 752.90 g/mol |
| Exact Mass | 752.41943595 g/mol |
| Topological Polar Surface Area (TPSA) | 253.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 1.20 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 25 |
| There are no found synonyms. |
![2D Structure of [(2R,3S)-3-methyl-1-[(2R,3S)-3-methyl-1-[(2R,3S)-3-methyl-1-[(2R,3S)-3-methyl-1-oxo-1-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] (2R,3S)-2-hydroxy-3-methylpentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/203e5930-8580-11ee-9619-59b8031cebf9.jpg "2D Structure of [(2R,3S)-3-methyl-1-[(2R,3S)-3-methyl-1-[(2R,3S)-3-methyl-1-[(2R,3S)-3-methyl-1-oxo-1-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] (2R,3S)-2-hydroxy-3-methylpentanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5116 | 51.16% |
| Caco-2 | - | 0.8658 | 86.58% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7273 | 72.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9222 | 92.22% |
| OATP1B3 inhibitior | + | 0.9356 | 93.56% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6040 | 60.40% |
| P-glycoprotein inhibitior | + | 0.6998 | 69.98% |
| P-glycoprotein substrate | - | 0.8041 | 80.41% |
| CYP3A4 substrate | - | 0.5191 | 51.91% |
| CYP2C9 substrate | - | 0.6031 | 60.31% |
| CYP2D6 substrate | - | 0.8585 | 85.85% |
| CYP3A4 inhibition | - | 0.8174 | 81.74% |
| CYP2C9 inhibition | - | 0.8833 | 88.33% |
| CYP2C19 inhibition | - | 0.8831 | 88.31% |
| CYP2D6 inhibition | - | 0.9217 | 92.17% |
| CYP1A2 inhibition | - | 0.8492 | 84.92% |
| CYP2C8 inhibition | - | 0.9034 | 90.34% |
| CYP inhibitory promiscuity | - | 0.9620 | 96.20% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8111 | 81.11% |
| Carcinogenicity (trinary) | Non-required | 0.7253 | 72.53% |
| Eye corrosion | - | 0.9698 | 96.98% |
| Eye irritation | - | 0.9041 | 90.41% |
| Skin irritation | - | 0.8906 | 89.06% |
| Skin corrosion | - | 0.9682 | 96.82% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4261 | 42.61% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.8093 | 80.93% |
| skin sensitisation | - | 0.9183 | 91.83% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5774 | 57.74% |
| Acute Oral Toxicity (c) | III | 0.5714 | 57.14% |
| Estrogen receptor binding | + | 0.7988 | 79.88% |
| Androgen receptor binding | + | 0.6067 | 60.67% |
| Thyroid receptor binding | - | 0.5433 | 54.33% |
| Glucocorticoid receptor binding | + | 0.6897 | 68.97% |
| Aromatase binding | + | 0.5857 | 58.57% |
| PPAR gamma | + | 0.6711 | 67.11% |
| Honey bee toxicity | - | 0.9387 | 93.87% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.6520 | 65.20% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.74% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.70% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.58% | 97.25% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 90.97% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.74% | 96.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.30% | 97.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.15% | 100.00% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 84.23% | 98.57% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.59% | 93.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.54% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.88% | 96.47% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.73% | 97.21% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.61% | 87.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 132576280 |
| LOTUS | LTS0163107 |
| wikiData | Q104967627 |