Lucidenolactone
| Internal ID | be57c85f-a272-45cd-a091-161268f17cda |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 7-hydroxy-4,4,10,13,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthrene-3,11,15-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H36O6/c1-23(2)16-11-14(28)22-21(24(16,3)9-7-18(23)30)15(29)13-25(4)17(12-19(31)27(22,25)6)26(5)10-8-20(32)33-26/h14,16-17,28H,7-13H2,1-6H3 |
| InChI Key | NEYFZTSOEPMHGQ-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C27H36O6 |
| Molecular Weight | 456.60 g/mol |
| Exact Mass | 456.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 97.70 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 3.73 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| SCHEMBL30555787 |
| CHEBI:177100 |
| 7-hydroxy-4,4,10,13,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthrene-3,11,15-trione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | - | 0.5269 | 52.69% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8102 | 81.02% |
| OATP2B1 inhibitior | - | 0.8628 | 86.28% |
| OATP1B1 inhibitior | + | 0.8614 | 86.14% |
| OATP1B3 inhibitior | + | 0.9114 | 91.14% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8314 | 83.14% |
| P-glycoprotein inhibitior | - | 0.4507 | 45.07% |
| P-glycoprotein substrate | - | 0.7261 | 72.61% |
| CYP3A4 substrate | + | 0.6477 | 64.77% |
| CYP2C9 substrate | - | 0.7957 | 79.57% |
| CYP2D6 substrate | - | 0.9003 | 90.03% |
| CYP3A4 inhibition | - | 0.6252 | 62.52% |
| CYP2C9 inhibition | - | 0.8861 | 88.61% |
| CYP2C19 inhibition | - | 0.9307 | 93.07% |
| CYP2D6 inhibition | - | 0.9484 | 94.84% |
| CYP1A2 inhibition | - | 0.8547 | 85.47% |
| CYP2C8 inhibition | + | 0.5091 | 50.91% |
| CYP inhibitory promiscuity | - | 0.9372 | 93.72% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5386 | 53.86% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9068 | 90.68% |
| Skin irritation | + | 0.5816 | 58.16% |
| Skin corrosion | - | 0.9082 | 90.82% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4215 | 42.15% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6415 | 64.15% |
| skin sensitisation | - | 0.7565 | 75.65% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5231 | 52.31% |
| Acute Oral Toxicity (c) | III | 0.6086 | 60.86% |
| Estrogen receptor binding | + | 0.6367 | 63.67% |
| Androgen receptor binding | + | 0.6794 | 67.94% |
| Thyroid receptor binding | + | 0.6544 | 65.44% |
| Glucocorticoid receptor binding | + | 0.7997 | 79.97% |
| Aromatase binding | + | 0.7013 | 70.13% |
| PPAR gamma | + | 0.5490 | 54.90% |
| Honey bee toxicity | - | 0.7202 | 72.02% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 | 95.59% | 91.11% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 93.42% | 88.84% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 93.06% | 85.30% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.82% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.35% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.19% | 98.95% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 87.56% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.14% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.95% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.98% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.51% | 97.79% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.15% | 95.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.77% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.57% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.17% | 94.75% |
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 | 78384956 |
| LOTUS | LTS0090236 |
| wikiData | Q105178284 |