Lucidenic acid G
| Internal ID | 237ce4ed-6dc9-4584-8864-089863cb31ef |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4R)-4-[(4S,5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H40O7/c1-14(6-7-21(33)34)15-10-20(32)27(5)23-16(29)11-18-24(2,9-8-19(31)25(18,3)13-28)22(23)17(30)12-26(15,27)4/h14-16,18,20,28-29,32H,6-13H2,1-5H3,(H,33,34)/t14-,15-,16+,18-,20+,24+,25-,26-,27+/m1/s1 |
| InChI Key | PWSMDKBWXADYJS-HPMFNFBQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H40O7 |
| Molecular Weight | 476.60 g/mol |
| Exact Mass | 476.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.90 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| 2F4CZ142OR |
| 102607-21-6 |
| UNII-2F4CZ142OR |
| CHOL-8-EN-24-oic acid, 7,15-dihydroxy-4-(hydroxymethyl)-4,14-dimethyl-3,11-dioxo-, (4beta,5alpha,7beta,15alpha)- |
| (4R)-4-[(4S,5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid |
| CHEBI:169867 |
| Q27254651 |
| CHOL-8-EN-24-OIC ACID, 7,15-DIHYDROXY-4-(HYDROXYMETHYL)-4,14-DIMETHYL-3,11-DIOXO-, (4.BETA.,5.ALPHA.,7.BETA.,15.ALPHA.)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | - | 0.5825 | 58.25% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8637 | 86.37% |
| OATP2B1 inhibitior | - | 0.5737 | 57.37% |
| OATP1B1 inhibitior | + | 0.8672 | 86.72% |
| OATP1B3 inhibitior | + | 0.8987 | 89.87% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6188 | 61.88% |
| BSEP inhibitior | + | 0.6838 | 68.38% |
| P-glycoprotein inhibitior | - | 0.6222 | 62.22% |
| P-glycoprotein substrate | - | 0.5468 | 54.68% |
| CYP3A4 substrate | + | 0.6599 | 65.99% |
| CYP2C9 substrate | - | 0.7976 | 79.76% |
| CYP2D6 substrate | - | 0.9057 | 90.57% |
| CYP3A4 inhibition | - | 0.7617 | 76.17% |
| CYP2C9 inhibition | - | 0.9365 | 93.65% |
| CYP2C19 inhibition | - | 0.9612 | 96.12% |
| CYP2D6 inhibition | - | 0.9598 | 95.98% |
| CYP1A2 inhibition | - | 0.9207 | 92.07% |
| CYP2C8 inhibition | - | 0.6246 | 62.46% |
| CYP inhibitory promiscuity | - | 0.9309 | 93.09% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6506 | 65.06% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.9290 | 92.90% |
| Skin irritation | + | 0.7200 | 72.00% |
| Skin corrosion | - | 0.9586 | 95.86% |
| Ames mutagenesis | - | 0.6637 | 66.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4418 | 44.18% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6676 | 66.76% |
| skin sensitisation | - | 0.9289 | 92.89% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8773 | 87.73% |
| Acute Oral Toxicity (c) | III | 0.6921 | 69.21% |
| Estrogen receptor binding | + | 0.7055 | 70.55% |
| Androgen receptor binding | + | 0.7199 | 71.99% |
| Thyroid receptor binding | + | 0.5930 | 59.30% |
| Glucocorticoid receptor binding | + | 0.8048 | 80.48% |
| Aromatase binding | + | 0.7364 | 73.64% |
| PPAR gamma | + | 0.5272 | 52.72% |
| Honey bee toxicity | - | 0.7889 | 78.89% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.9923 | 99.23% |
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 | 96.74% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.22% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.18% | 90.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.45% | 98.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.28% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.53% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.21% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.45% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.19% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.95% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.35% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.62% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.14% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.25% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.23% | 98.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.78% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.66% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.54% | 94.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.32% | 99.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.86% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.54% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.48% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14109386 |
| LOTUS | LTS0215781 |
| wikiData | Q27254651 |