Ganolucidic Acid E
| Internal ID | 21ed9fbf-3f37-4a13-87a8-0034eecd4d5a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E,6R)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O5/c1-17(9-8-10-18(2)26(34)35)20-15-24(33)30(7)19-11-12-22-27(3,4)23(32)13-14-28(22,5)25(19)21(31)16-29(20,30)6/h10,17,20,22,24,33H,8-9,11-16H2,1-7H3,(H,34,35)/b18-10+/t17-,20-,22+,24+,28+,29-,30-/m1/s1 |
| InChI Key | XRBLVCACUHPHDE-NKRIBODASA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C30H44O5 |
| Molecular Weight | 484.70 g/mol |
| Exact Mass | 484.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.90 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 114567-50-9 |
| Lanosta-8,24-dien-26-oic acid, 15-hydroxy-3,11-dioxo-, (15alpha,24E)- |
| CHEMBL2203593 |
| CHEBI:168363 |
| DTXSID201185205 |
| (15alpha,24E)-15-Hydroxy-3,11-dioxolanosta-8,24-dien-26-oic acid |
| (E,6R)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8468 | 84.68% |
| OATP2B1 inhibitior | - | 0.8620 | 86.20% |
| OATP1B1 inhibitior | + | 0.7986 | 79.86% |
| OATP1B3 inhibitior | - | 0.2126 | 21.26% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9180 | 91.80% |
| P-glycoprotein inhibitior | - | 0.4358 | 43.58% |
| P-glycoprotein substrate | - | 0.5680 | 56.80% |
| CYP3A4 substrate | + | 0.6726 | 67.26% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.9031 | 90.31% |
| CYP3A4 inhibition | - | 0.8201 | 82.01% |
| CYP2C9 inhibition | - | 0.9431 | 94.31% |
| CYP2C19 inhibition | - | 0.9722 | 97.22% |
| CYP2D6 inhibition | - | 0.9518 | 95.18% |
| CYP1A2 inhibition | - | 0.9305 | 93.05% |
| CYP2C8 inhibition | - | 0.5809 | 58.09% |
| CYP inhibitory promiscuity | - | 0.8725 | 87.25% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6881 | 68.81% |
| Eye corrosion | - | 0.9958 | 99.58% |
| Eye irritation | - | 0.9405 | 94.05% |
| Skin irritation | + | 0.7614 | 76.14% |
| Skin corrosion | - | 0.9525 | 95.25% |
| Ames mutagenesis | - | 0.5337 | 53.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3853 | 38.53% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6781 | 67.81% |
| skin sensitisation | - | 0.6560 | 65.60% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.7647 | 76.47% |
| Acute Oral Toxicity (c) | III | 0.7302 | 73.02% |
| Estrogen receptor binding | + | 0.7225 | 72.25% |
| Androgen receptor binding | + | 0.7030 | 70.30% |
| Thyroid receptor binding | + | 0.6800 | 68.00% |
| Glucocorticoid receptor binding | + | 0.8457 | 84.57% |
| Aromatase binding | + | 0.8161 | 81.61% |
| PPAR gamma | + | 0.5611 | 56.11% |
| Honey bee toxicity | - | 0.8106 | 81.06% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 |
|---|---|---|---|---|
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 96.97% | 95.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.20% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.96% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.53% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.52% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.79% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.26% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.67% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.29% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.10% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.67% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.59% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.53% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.35% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.16% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.96% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.66% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.22% | 82.69% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 83.87% | 95.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.64% | 93.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.51% | 98.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.37% | 90.08% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.63% | 97.50% |
| CHEMBL240 | Q12809 | HERG | 81.42% | 89.76% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 81.35% | 96.03% |
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 | 15602283 |
| LOTUS | LTS0249584 |
| wikiData | Q77424489 |