Ganodermatetraol
| Internal ID | 11ae2573-c2b0-4816-b6ba-290a38e453d4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,10S,13R,14R,15S,17R)-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,15-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O4/c1-19(8-7-9-20(17-31)18-32)23-16-26(34)30(6)22-10-11-24-27(2,3)25(33)13-14-28(24,4)21(22)12-15-29(23,30)5/h9-10,12,19,23-26,31-34H,7-8,11,13-18H2,1-6H3/t19-,23-,24?,25+,26+,28-,29-,30-/m1/s1 |
| InChI Key | QLZRVDOOUFSGBH-DKUONJQNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H48O4 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 5.17 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| (3S,10S,13R,14R,15S,17R)-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,15-diol |
| (3S,10S,13R,14R,15S,17R)-17-((2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta(a)phenanthrene-3,15-diol |
| RefChem:142519 |
| CHEBI:203461 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9827 | 98.27% |
| Caco-2 | - | 0.5181 | 51.81% |
| Blood Brain Barrier | + | 0.7385 | 73.85% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5798 | 57.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8609 | 86.09% |
| OATP1B3 inhibitior | + | 0.8874 | 88.74% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6079 | 60.79% |
| BSEP inhibitior | + | 0.8029 | 80.29% |
| P-glycoprotein inhibitior | - | 0.5372 | 53.72% |
| P-glycoprotein substrate | - | 0.5124 | 51.24% |
| CYP3A4 substrate | + | 0.6495 | 64.95% |
| CYP2C9 substrate | - | 0.8350 | 83.50% |
| CYP2D6 substrate | - | 0.7620 | 76.20% |
| CYP3A4 inhibition | - | 0.9323 | 93.23% |
| CYP2C9 inhibition | - | 0.8956 | 89.56% |
| CYP2C19 inhibition | - | 0.9035 | 90.35% |
| CYP2D6 inhibition | - | 0.9340 | 93.40% |
| CYP1A2 inhibition | - | 0.9289 | 92.89% |
| CYP2C8 inhibition | - | 0.5872 | 58.72% |
| CYP inhibitory promiscuity | - | 0.8342 | 83.42% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6804 | 68.04% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9623 | 96.23% |
| Skin irritation | - | 0.5885 | 58.85% |
| Skin corrosion | - | 0.9559 | 95.59% |
| Ames mutagenesis | - | 0.7637 | 76.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7053 | 70.53% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6612 | 66.12% |
| skin sensitisation | - | 0.8406 | 84.06% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8036 | 80.36% |
| Acute Oral Toxicity (c) | III | 0.6255 | 62.55% |
| Estrogen receptor binding | + | 0.7124 | 71.24% |
| Androgen receptor binding | + | 0.6863 | 68.63% |
| Thyroid receptor binding | + | 0.6864 | 68.64% |
| Glucocorticoid receptor binding | + | 0.8323 | 83.23% |
| Aromatase binding | + | 0.7753 | 77.53% |
| PPAR gamma | + | 0.5874 | 58.74% |
| Honey bee toxicity | - | 0.7927 | 79.27% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9691 | 96.91% |
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 | 94.26% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.24% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.17% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.47% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.09% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.21% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.20% | 95.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.76% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.31% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.11% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.41% | 90.17% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 88.15% | 95.92% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.59% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.89% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.80% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.34% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.47% | 94.62% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.94% | 95.88% |
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 | 139584908 |
| LOTUS | LTS0255699 |
| wikiData | Q77377881 |