Luminacin D
| Internal ID | 82b22d28-cbf7-4d7f-bd9c-656beb6ca655 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 3-butan-2-yl-5-[2-[(2S,3S,4R,6R,8R)-2-ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl]-3-methylbutanoyl]-2,6-dihydroxybenzaldehyde |
| SMILES (Canonical) | CCC1C2(O1)C(CC(OC2O)C(C(C)C)C(=O)C3=C(C(=C(C(=C3)C(C)CC)O)C=O)O)O |
| SMILES (Isomeric) | CC[C@H]1[C@@]2(O1)[C@@H](C[C@@H](O[C@H]2O)C(C(C)C)C(=O)C3=C(C(=C(C(=C3)C(C)CC)O)C=O)O)O |
| InChI | InChI=1S/C24H34O8/c1-6-12(5)13-8-14(21(28)15(10-25)20(13)27)22(29)19(11(3)4)16-9-17(26)24(23(30)31-16)18(7-2)32-24/h8,10-12,16-19,23,26-28,30H,6-7,9H2,1-5H3/t12?,16-,17-,18+,19?,23-,24+/m1/s1 |
| InChI Key | KJXVOXDWWAXZJY-QLYMQFIGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H34O8 |
| Molecular Weight | 450.50 g/mol |
| Exact Mass | 450.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 2.89 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7955 | 79.55% |
| Caco-2 | - | 0.6999 | 69.99% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6083 | 60.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7884 | 78.84% |
| OATP1B3 inhibitior | + | 0.8993 | 89.93% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7473 | 74.73% |
| P-glycoprotein inhibitior | - | 0.5865 | 58.65% |
| P-glycoprotein substrate | + | 0.5240 | 52.40% |
| CYP3A4 substrate | + | 0.5999 | 59.99% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.5308 | 53.08% |
| CYP2C9 inhibition | - | 0.7533 | 75.33% |
| CYP2C19 inhibition | - | 0.8440 | 84.40% |
| CYP2D6 inhibition | - | 0.9147 | 91.47% |
| CYP1A2 inhibition | - | 0.7971 | 79.71% |
| CYP2C8 inhibition | - | 0.5786 | 57.86% |
| CYP inhibitory promiscuity | - | 0.9326 | 93.26% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6180 | 61.80% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9268 | 92.68% |
| Skin irritation | - | 0.7402 | 74.02% |
| Skin corrosion | - | 0.9113 | 91.13% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5186 | 51.86% |
| Micronuclear | - | 0.5582 | 55.82% |
| Hepatotoxicity | + | 0.5556 | 55.56% |
| skin sensitisation | - | 0.7859 | 78.59% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8516 | 85.16% |
| Acute Oral Toxicity (c) | III | 0.5019 | 50.19% |
| Estrogen receptor binding | + | 0.8447 | 84.47% |
| Androgen receptor binding | + | 0.6385 | 63.85% |
| Thyroid receptor binding | + | 0.6338 | 63.38% |
| Glucocorticoid receptor binding | + | 0.8493 | 84.93% |
| Aromatase binding | + | 0.7374 | 73.74% |
| PPAR gamma | + | 0.6536 | 65.36% |
| Honey bee toxicity | - | 0.8071 | 80.71% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9590 | 95.90% |
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 | 96.30% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.09% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.07% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.61% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.31% | 96.61% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.00% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.77% | 94.73% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 91.67% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.70% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.48% | 83.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.52% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.00% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.72% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.62% | 93.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.98% | 96.90% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.91% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.85% | 91.19% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.13% | 98.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.92% | 86.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.83% | 92.88% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.72% | 85.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139584321 |
| LOTUS | LTS0068731 |
| wikiData | Q77310236 |