Uprolide D acetate
| Internal ID | 350bc991-d270-48cc-b1a8-8f190c350fd1 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(1S,2R,4S,8R,9R,10S,15R)-2-hydroxy-1,10-dimethyl-5,14-dimethylidene-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadecan-9-yl] acetate |
| SMILES (Canonical) | CC1CCCC(=C)C2CCC(O2)(C(CC3C(C1OC(=O)C)OC(=O)C3=C)O)C |
| SMILES (Isomeric) | C[C@H]1CCCC(=C)[C@H]2CC[C@](O2)([C@@H](C[C@@H]3[C@H]([C@@H]1OC(=O)C)OC(=O)C3=C)O)C |
| InChI | InChI=1S/C22H32O6/c1-12-7-6-8-13(2)19(26-15(4)23)20-16(14(3)21(25)27-20)11-18(24)22(5)10-9-17(12)28-22/h13,16-20,24H,1,3,6-11H2,2,4-5H3/t13-,16-,17+,18+,19+,20+,22-/m0/s1 |
| InChI Key | WUFJYPLWWXQZJB-WZAYMCMVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H32O6 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.08 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 169275-29-0 |
| CHEMBL517459 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9786 | 97.86% |
| Caco-2 | - | 0.5220 | 52.20% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7244 | 72.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8315 | 83.15% |
| OATP1B3 inhibitior | + | 0.8023 | 80.23% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7092 | 70.92% |
| BSEP inhibitior | - | 0.7981 | 79.81% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.7449 | 74.49% |
| CYP3A4 substrate | + | 0.6910 | 69.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8825 | 88.25% |
| CYP3A4 inhibition | - | 0.6175 | 61.75% |
| CYP2C9 inhibition | - | 0.7970 | 79.70% |
| CYP2C19 inhibition | - | 0.7680 | 76.80% |
| CYP2D6 inhibition | - | 0.9402 | 94.02% |
| CYP1A2 inhibition | - | 0.5208 | 52.08% |
| CYP2C8 inhibition | - | 0.5935 | 59.35% |
| CYP inhibitory promiscuity | - | 0.9605 | 96.05% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5472 | 54.72% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.8863 | 88.63% |
| Skin irritation | + | 0.5779 | 57.79% |
| Skin corrosion | - | 0.9087 | 90.87% |
| Ames mutagenesis | - | 0.8319 | 83.19% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5111 | 51.11% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8154 | 81.54% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6529 | 65.29% |
| Acute Oral Toxicity (c) | III | 0.4389 | 43.89% |
| Estrogen receptor binding | + | 0.7968 | 79.68% |
| Androgen receptor binding | + | 0.6450 | 64.50% |
| Thyroid receptor binding | + | 0.5860 | 58.60% |
| Glucocorticoid receptor binding | + | 0.8374 | 83.74% |
| Aromatase binding | + | 0.5782 | 57.82% |
| PPAR gamma | + | 0.5254 | 52.54% |
| Honey bee toxicity | - | 0.7227 | 72.27% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9860 | 98.60% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.82% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.16% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.68% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.40% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.80% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.19% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.72% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.66% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.86% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.59% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.53% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.30% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.20% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.94% | 91.49% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.19% | 92.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.12% | 93.04% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.53% | 91.07% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.50% | 93.03% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.37% | 92.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.77% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.67% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 178126 |
| LOTUS | LTS0246368 |
| wikiData | Q105313017 |