Lucidone C
| Internal ID | f50a8974-5f09-4825-972a-9e283a49bb7d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 20-oxosteroids |
| IUPAC Name | (3S,5R,7S,10S,13R,14R,15S,17S)-17-acetyl-3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H36O5/c1-12(25)13-9-18(29)24(6)20-14(26)10-16-21(2,3)17(28)7-8-22(16,4)19(20)15(27)11-23(13,24)5/h13-14,16-18,26,28-29H,7-11H2,1-6H3/t13-,14+,16+,17+,18+,22+,23-,24+/m1/s1 |
| InChI Key | JEVOHZHOHSNOGF-FUOOPXQTSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H36O5 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.81 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| (+)-Lucidone C |
| XSR94BCX9M |
| 102607-23-8 |
| Pregn-8-ene-11,20-dione, 3,7,15-trihydroxy-4,4,14-trimethyl-, (3beta,5alpha,7beta,15alpha)- |
| PREGN-8-ENE-11,20-DIONE, 3,7,15-TRIHYDROXY-4,4,14-TRIMETHYL-, (3.BETA.,5.ALPHA.,7.BETA.,15.ALPHA.)- |
| RefChem:154225 |
| 3beta,7beta,15alpha-Trihydroxy-4,4,14alpha-trimethyl-11,20-dioxo-5alpha-pregn-8-ene |
| 17-acetyl-3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta(a)phenanthren-11-one |
| 17-acetyl-3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one |
| UNII-XSR94BCX9M |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.5431 | 54.31% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8642 | 86.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8882 | 88.82% |
| OATP1B3 inhibitior | - | 0.2263 | 22.63% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6897 | 68.97% |
| BSEP inhibitior | + | 0.6350 | 63.50% |
| P-glycoprotein inhibitior | - | 0.7881 | 78.81% |
| P-glycoprotein substrate | - | 0.7375 | 73.75% |
| CYP3A4 substrate | + | 0.6469 | 64.69% |
| CYP2C9 substrate | - | 0.7411 | 74.11% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.8594 | 85.94% |
| CYP2C9 inhibition | - | 0.8968 | 89.68% |
| CYP2C19 inhibition | - | 0.9549 | 95.49% |
| CYP2D6 inhibition | - | 0.9566 | 95.66% |
| CYP1A2 inhibition | - | 0.9382 | 93.82% |
| CYP2C8 inhibition | - | 0.6877 | 68.77% |
| CYP inhibitory promiscuity | - | 0.8971 | 89.71% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6296 | 62.96% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.8883 | 88.83% |
| Skin irritation | + | 0.6776 | 67.76% |
| Skin corrosion | - | 0.9529 | 95.29% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5678 | 56.78% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5249 | 52.49% |
| skin sensitisation | - | 0.5936 | 59.36% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.4946 | 49.46% |
| Acute Oral Toxicity (c) | III | 0.6462 | 64.62% |
| Estrogen receptor binding | + | 0.6891 | 68.91% |
| Androgen receptor binding | + | 0.6208 | 62.08% |
| Thyroid receptor binding | + | 0.6144 | 61.44% |
| Glucocorticoid receptor binding | + | 0.7887 | 78.87% |
| Aromatase binding | + | 0.7167 | 71.67% |
| PPAR gamma | - | 0.5829 | 58.29% |
| Honey bee toxicity | - | 0.7913 | 79.13% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.39% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.82% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.26% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.90% | 91.19% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 89.83% | 88.84% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.53% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.22% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.35% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.42% | 97.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.22% | 85.30% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.97% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.78% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.66% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.17% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 80.08% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 154496926 |
| LOTUS | LTS0263112 |
| wikiData | Q105126453 |