Ganoleucoin Q
| Internal ID | c9121394-df90-4b37-bcc1-c599cf53bbf4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5R,7S,10S,13R,14R,15S,17S)-7,15-dihydroxy-17-[(3S)-3-(hydroxymethyl)-5-oxooxolan-3-yl]-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione |
| SMILES (Canonical) | CC1(C2CC(C3=C(C2(CCC1=O)C)C(=O)CC4(C3(C(CC4C5(CC(=O)OC5)CO)O)C)C)O)C |
| SMILES (Isomeric) | C[C@]12CCC(=O)C([C@@H]1C[C@@H](C3=C2C(=O)C[C@]4([C@]3([C@H](C[C@@H]4[C@@]5(CC(=O)OC5)CO)O)C)C)O)(C)C |
| InChI | InChI=1S/C27H38O7/c1-23(2)16-8-14(29)22-21(24(16,3)7-6-18(23)31)15(30)10-25(4)17(9-19(32)26(22,25)5)27(12-28)11-20(33)34-13-27/h14,16-17,19,28-29,32H,6-13H2,1-5H3/t14-,16-,17-,19-,24-,25+,26-,27-/m0/s1 |
| InChI Key | XVRBREDEQUXGDX-IBEQZOFISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H38O7 |
| Molecular Weight | 474.60 g/mol |
| Exact Mass | 474.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 2.35 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | - | 0.5615 | 56.15% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8725 | 87.25% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8734 | 87.34% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.6221 | 62.21% |
| P-glycoprotein inhibitior | - | 0.6551 | 65.51% |
| P-glycoprotein substrate | - | 0.5737 | 57.37% |
| CYP3A4 substrate | + | 0.6448 | 64.48% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.9026 | 90.26% |
| CYP3A4 inhibition | - | 0.6367 | 63.67% |
| CYP2C9 inhibition | - | 0.8592 | 85.92% |
| CYP2C19 inhibition | - | 0.9160 | 91.60% |
| CYP2D6 inhibition | - | 0.9502 | 95.02% |
| CYP1A2 inhibition | - | 0.9010 | 90.10% |
| CYP2C8 inhibition | + | 0.5798 | 57.98% |
| CYP inhibitory promiscuity | - | 0.8891 | 88.91% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.4369 | 43.69% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9237 | 92.37% |
| Skin irritation | + | 0.4927 | 49.27% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.5154 | 51.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4338 | 43.38% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6558 | 65.58% |
| skin sensitisation | - | 0.8920 | 89.20% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5514 | 55.14% |
| Acute Oral Toxicity (c) | III | 0.4506 | 45.06% |
| Estrogen receptor binding | + | 0.7270 | 72.70% |
| Androgen receptor binding | + | 0.6813 | 68.13% |
| Thyroid receptor binding | + | 0.5818 | 58.18% |
| Glucocorticoid receptor binding | + | 0.7703 | 77.03% |
| Aromatase binding | + | 0.6735 | 67.35% |
| PPAR gamma | - | 0.5134 | 51.34% |
| Honey bee toxicity | - | 0.6862 | 68.62% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9906 | 99.06% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.51% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.22% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.83% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.37% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.07% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.44% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.34% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.98% | 97.79% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 85.94% | 88.84% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.60% | 89.34% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.65% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.98% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.09% | 91.07% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.49% | 95.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.26% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146684075 |
| LOTUS | LTS0058626 |
| wikiData | Q105343089 |