Ulongamide A
| Internal ID | 20592d01-1112-470b-930a-bfce380e36eb |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2S,5S,8S,11S,14R,15R)-8-benzyl-2,6,9,11,14-pentamethyl-5-propan-2-yl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H45N5O6S/c1-9-13-23-19(4)32(42)43-21(6)30(40)36(7)25(16-22-14-11-10-12-15-22)31(41)37(8)26(18(2)3)28(39)33-20(5)29-35-24(17-44-29)27(38)34-23/h10-12,14-15,17-21,23,25-26H,9,13,16H2,1-8H3,(H,33,39)(H,34,38)/t19-,20+,21+,23-,25+,26+/m1/s1 |
| InChI Key | LKFYCKOJWDHZOF-XJRDRPONSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C32H45N5O6S |
| Molecular Weight | 627.80 g/mol |
| Exact Mass | 627.30905535 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.35 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 452897-96-0 |
| (2S,5S,8S,11S,14R,15R)-8-Benzyl-5-isopropyl-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentaone |
| starbld0029453 |
| CHEMBL505257 |
| DTXSID001046097 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7192 | 71.92% |
| Caco-2 | - | 0.7835 | 78.35% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.4215 | 42.15% |
| OATP2B1 inhibitior | + | 0.7168 | 71.68% |
| OATP1B1 inhibitior | + | 0.8255 | 82.55% |
| OATP1B3 inhibitior | + | 0.9283 | 92.83% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7322 | 73.22% |
| BSEP inhibitior | + | 0.8797 | 87.97% |
| P-glycoprotein inhibitior | + | 0.8488 | 84.88% |
| P-glycoprotein substrate | + | 0.7361 | 73.61% |
| CYP3A4 substrate | + | 0.6447 | 64.47% |
| CYP2C9 substrate | - | 0.6093 | 60.93% |
| CYP2D6 substrate | - | 0.8735 | 87.35% |
| CYP3A4 inhibition | - | 0.6643 | 66.43% |
| CYP2C9 inhibition | - | 0.6826 | 68.26% |
| CYP2C19 inhibition | - | 0.6156 | 61.56% |
| CYP2D6 inhibition | - | 0.8837 | 88.37% |
| CYP1A2 inhibition | - | 0.7278 | 72.78% |
| CYP2C8 inhibition | + | 0.5941 | 59.41% |
| CYP inhibitory promiscuity | - | 0.7648 | 76.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6301 | 63.01% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9389 | 93.89% |
| Skin irritation | - | 0.7649 | 76.49% |
| Skin corrosion | - | 0.9147 | 91.47% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6693 | 66.93% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5892 | 58.92% |
| skin sensitisation | - | 0.8351 | 83.51% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7902 | 79.02% |
| Acute Oral Toxicity (c) | III | 0.6258 | 62.58% |
| Estrogen receptor binding | + | 0.7677 | 76.77% |
| Androgen receptor binding | + | 0.7187 | 71.87% |
| Thyroid receptor binding | + | 0.6470 | 64.70% |
| Glucocorticoid receptor binding | + | 0.7804 | 78.04% |
| Aromatase binding | + | 0.5442 | 54.42% |
| PPAR gamma | + | 0.7321 | 73.21% |
| Honey bee toxicity | - | 0.8223 | 82.23% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9315 | 93.15% |
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 | 99.48% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.42% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.38% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.74% | 97.25% |
| CHEMBL1949 | P62937 | Cyclophilin A | 92.20% | 98.57% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.22% | 99.23% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.93% | 97.64% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.34% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.51% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.19% | 95.56% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.88% | 93.04% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.53% | 90.08% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.51% | 93.67% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 83.57% | 91.76% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.99% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.66% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.91% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.75% | 90.71% |
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.
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| There are no matching plants. |
| PubChem | 10985040 |
| LOTUS | LTS0037309 |
| wikiData | Q77518791 |