Lucidumol A
| Internal ID | b8d86bcf-e6bf-4516-8bca-20e2a8ddad79 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O4/c1-18(9-10-24(33)27(4,5)34)19-11-16-30(8)25-20(12-15-29(19,30)7)28(6)14-13-23(32)26(2,3)22(28)17-21(25)31/h18-19,22,24,33-34H,9-17H2,1-8H3/t18-,19-,22+,24+,28-,29-,30+/m1/s1 |
| InChI Key | LVGCWXNRZNCAJG-AMKDLFIQSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C30H48O4 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 6.03 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 217476-73-8 |
| Lanost-8-ene-3,7-dione, 24,25-dihydroxy-, (24S)- |
| (5R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione |
| CHEMBL1917739 |
| DTXSID20944356 |
| CHEBI:168819 |
| AKOS040763626 |
| 24,25-Dihydroxylanost-8-ene-3,7-dione |
| (5R,10S,13R,14R,17R)-17-[(1R,4S)-4,5-dihydroxy-1,5-dimethyl-hexyl]-4,4,10,13,14-pentamethyl-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | + | 0.5913 | 59.13% |
| Blood Brain Barrier | + | 0.7638 | 76.38% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8611 | 86.11% |
| OATP2B1 inhibitior | - | 0.7216 | 72.16% |
| OATP1B1 inhibitior | + | 0.8367 | 83.67% |
| OATP1B3 inhibitior | + | 0.9145 | 91.45% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6532 | 65.32% |
| BSEP inhibitior | + | 0.7845 | 78.45% |
| P-glycoprotein inhibitior | - | 0.5214 | 52.14% |
| P-glycoprotein substrate | - | 0.5913 | 59.13% |
| CYP3A4 substrate | + | 0.6606 | 66.06% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8838 | 88.38% |
| CYP3A4 inhibition | - | 0.7765 | 77.65% |
| CYP2C9 inhibition | - | 0.8656 | 86.56% |
| CYP2C19 inhibition | - | 0.8481 | 84.81% |
| CYP2D6 inhibition | - | 0.9535 | 95.35% |
| CYP1A2 inhibition | - | 0.9429 | 94.29% |
| CYP2C8 inhibition | + | 0.4468 | 44.68% |
| CYP inhibitory promiscuity | - | 0.9081 | 90.81% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7061 | 70.61% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.9398 | 93.98% |
| Skin irritation | + | 0.6502 | 65.02% |
| Skin corrosion | - | 0.9439 | 94.39% |
| Ames mutagenesis | - | 0.6954 | 69.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3747 | 37.47% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6733 | 67.33% |
| skin sensitisation | - | 0.7266 | 72.66% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.6552 | 65.52% |
| Acute Oral Toxicity (c) | III | 0.4956 | 49.56% |
| Estrogen receptor binding | + | 0.6296 | 62.96% |
| Androgen receptor binding | + | 0.7048 | 70.48% |
| Thyroid receptor binding | + | 0.6984 | 69.84% |
| Glucocorticoid receptor binding | + | 0.7746 | 77.46% |
| Aromatase binding | + | 0.6980 | 69.80% |
| PPAR gamma | + | 0.6174 | 61.74% |
| Honey bee toxicity | - | 0.7545 | 75.45% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9953 | 99.53% |
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 | 98.27% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.74% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.13% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.71% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.84% | 93.31% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.07% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.50% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.31% | 97.79% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 86.23% | 94.78% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.88% | 97.05% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.52% | 98.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.04% | 82.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.54% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.49% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.39% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.36% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.79% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.89% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.00% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.83% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 475410 |
| LOTUS | LTS0164048 |
| wikiData | Q75057924 |