Lucidenic acid L
| Internal ID | 60befc1e-ee61-4733-8527-14113d354cdd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 4-(3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H38O7/c1-13(7-8-19(31)32)14-11-18(30)27(6)20-15(28)12-16-24(2,3)17(29)9-10-25(16,4)21(20)22(33)23(34)26(14,27)5/h13-14,16-17,23,29,34H,7-12H2,1-6H3,(H,31,32) |
| InChI Key | CVEGYVMAZQZPTH-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C27H38O7 |
| Molecular Weight | 474.60 g/mol |
| Exact Mass | 474.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.11 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| 4-(3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid |
| 110267-45-3 |
| CHEBI:175739 |
| 7,11,15-Trioxo-3beta,12beta-dihydroxy-5alpha-lanost-8-en-24-oic acid |
| 3b,12b-Dihydroxy-4,4,14a-trimethyl-7,11,15-trioxo-5a-chol-8-en-24-oic acid, 9CI |
| 3b,12b-Dihydroxy-7,11,15-trioxo-25,26,27-trisnorlanost-8-en-24-oic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | - | 0.6263 | 62.63% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8674 | 86.74% |
| OATP2B1 inhibitior | - | 0.7178 | 71.78% |
| OATP1B1 inhibitior | + | 0.8924 | 89.24% |
| OATP1B3 inhibitior | - | 0.2770 | 27.70% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6032 | 60.32% |
| BSEP inhibitior | - | 0.5133 | 51.33% |
| P-glycoprotein inhibitior | - | 0.5191 | 51.91% |
| P-glycoprotein substrate | - | 0.7102 | 71.02% |
| CYP3A4 substrate | + | 0.6439 | 64.39% |
| CYP2C9 substrate | - | 0.7829 | 78.29% |
| CYP2D6 substrate | - | 0.8920 | 89.20% |
| CYP3A4 inhibition | - | 0.8166 | 81.66% |
| CYP2C9 inhibition | - | 0.9125 | 91.25% |
| CYP2C19 inhibition | - | 0.9201 | 92.01% |
| CYP2D6 inhibition | - | 0.9568 | 95.68% |
| CYP1A2 inhibition | - | 0.9535 | 95.35% |
| CYP2C8 inhibition | - | 0.8115 | 81.15% |
| CYP inhibitory promiscuity | - | 0.9056 | 90.56% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7014 | 70.14% |
| Eye corrosion | - | 0.9952 | 99.52% |
| Eye irritation | - | 0.9114 | 91.14% |
| Skin irritation | + | 0.7398 | 73.98% |
| Skin corrosion | - | 0.9499 | 94.99% |
| Ames mutagenesis | - | 0.6808 | 68.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5445 | 54.45% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6343 | 63.43% |
| skin sensitisation | - | 0.7226 | 72.26% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8177 | 81.77% |
| Acute Oral Toxicity (c) | III | 0.5315 | 53.15% |
| Estrogen receptor binding | + | 0.6472 | 64.72% |
| Androgen receptor binding | + | 0.7036 | 70.36% |
| Thyroid receptor binding | + | 0.5242 | 52.42% |
| Glucocorticoid receptor binding | + | 0.8308 | 83.08% |
| Aromatase binding | + | 0.7771 | 77.71% |
| PPAR gamma | + | 0.6017 | 60.17% |
| Honey bee toxicity | - | 0.8325 | 83.25% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7438 | 74.38% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 | 97.60% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.79% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.81% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.28% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.69% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.74% | 98.10% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.73% | 82.69% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.22% | 83.82% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.18% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.56% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.21% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.97% | 95.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.24% | 85.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.15% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.33% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.62% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.14% | 98.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.12% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.87% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.75% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.80% | 93.03% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.34% | 99.35% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.27% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 131751894 |
| LOTUS | LTS0155833 |
| wikiData | Q104970697 |