Ulongamide D
| Internal ID | f37036a1-155e-4fd3-aa56-6224ad554777 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2S,5S,8S,11S,14S,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,14-tetramethyl-5,11-di(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/C34H49N5O7S/c1-10-11-24-20(6)34(45)46-28(19(4)5)33(44)38(8)26(16-22-12-14-23(40)15-13-22)32(43)39(9)27(18(2)3)30(42)35-21(7)31-37-25(17-47-31)29(41)36-24/h12-15,17-21,24,26-28,40H,10-11,16H2,1-9H3,(H,35,42)(H,36,41)/t20-,21-,24+,26-,27-,28-/m0/s1 |
| InChI Key | FRWFEXMWAJIROC-FEHSMJKKSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C34H49N5O7S |
| Molecular Weight | 671.80 g/mol |
| Exact Mass | 671.33527009 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 3.69 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| CHEMBL446506 |
| SCHEMBL17866777 |
| DTXSID501333920 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6052 | 60.52% |
| Caco-2 | - | 0.8167 | 81.67% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Nucleus | 0.3362 | 33.62% |
| OATP2B1 inhibitior | + | 0.7174 | 71.74% |
| OATP1B1 inhibitior | + | 0.7925 | 79.25% |
| OATP1B3 inhibitior | + | 0.9248 | 92.48% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8072 | 80.72% |
| BSEP inhibitior | + | 0.8262 | 82.62% |
| P-glycoprotein inhibitior | + | 0.7973 | 79.73% |
| P-glycoprotein substrate | + | 0.8020 | 80.20% |
| CYP3A4 substrate | + | 0.6667 | 66.67% |
| CYP2C9 substrate | - | 0.6084 | 60.84% |
| CYP2D6 substrate | - | 0.8645 | 86.45% |
| CYP3A4 inhibition | - | 0.6467 | 64.67% |
| CYP2C9 inhibition | - | 0.7284 | 72.84% |
| CYP2C19 inhibition | - | 0.6843 | 68.43% |
| CYP2D6 inhibition | - | 0.8753 | 87.53% |
| CYP1A2 inhibition | - | 0.7893 | 78.93% |
| CYP2C8 inhibition | + | 0.6647 | 66.47% |
| CYP inhibitory promiscuity | - | 0.8405 | 84.05% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6223 | 62.23% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9311 | 93.11% |
| Skin irritation | - | 0.7644 | 76.44% |
| Skin corrosion | - | 0.9161 | 91.61% |
| Ames mutagenesis | - | 0.5037 | 50.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4216 | 42.16% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5446 | 54.46% |
| skin sensitisation | - | 0.8324 | 83.24% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8323 | 83.23% |
| Acute Oral Toxicity (c) | III | 0.6296 | 62.96% |
| Estrogen receptor binding | + | 0.7852 | 78.52% |
| Androgen receptor binding | + | 0.7218 | 72.18% |
| Thyroid receptor binding | + | 0.5965 | 59.65% |
| Glucocorticoid receptor binding | + | 0.7465 | 74.65% |
| Aromatase binding | + | 0.5877 | 58.77% |
| PPAR gamma | + | 0.7238 | 72.38% |
| Honey bee toxicity | - | 0.7937 | 79.37% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9351 | 93.51% |
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 | 99.08% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.66% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.34% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.04% | 85.14% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 94.87% | 93.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.10% | 94.45% |
| CHEMBL1949 | P62937 | Cyclophilin A | 94.06% | 98.57% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.48% | 90.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.47% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.34% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.71% | 99.23% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.66% | 96.90% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.56% | 86.33% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.49% | 93.67% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.38% | 93.65% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.58% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.40% | 95.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.30% | 85.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.66% | 93.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.98% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.66% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10952495 |
| LOTUS | LTS0025760 |
| wikiData | Q77375173 |