Ganodermatriol
| Internal ID | 4045c12d-f7d2-40b9-a994-851a280704e8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-[4-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)pentylidene]propane-1,3-diol |
| SMILES (Canonical) | CC(CCC=C(CO)CO)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C |
| SMILES (Isomeric) | CC(CCC=C(CO)CO)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C |
| InChI | InChI=1S/C30H48O3/c1-20(8-7-9-21(18-31)19-32)22-12-16-30(6)24-10-11-25-27(2,3)26(33)14-15-28(25,4)23(24)13-17-29(22,30)5/h9-10,13,20,22,25-26,31-33H,7-8,11-12,14-19H2,1-6H3 |
| InChI Key | LIJZGBVDQCTWLG-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 6.20 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| (3beta)-Lanosta-7,9(11),24-triene-3,26,27-triol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | + | 0.5366 | 53.66% |
| Blood Brain Barrier | + | 0.7635 | 76.35% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5429 | 54.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8740 | 87.40% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6579 | 65.79% |
| BSEP inhibitior | + | 0.8731 | 87.31% |
| P-glycoprotein inhibitior | - | 0.4631 | 46.31% |
| P-glycoprotein substrate | - | 0.5551 | 55.51% |
| CYP3A4 substrate | + | 0.6466 | 64.66% |
| CYP2C9 substrate | - | 0.8350 | 83.50% |
| CYP2D6 substrate | - | 0.7620 | 76.20% |
| CYP3A4 inhibition | - | 0.9443 | 94.43% |
| CYP2C9 inhibition | - | 0.8702 | 87.02% |
| CYP2C19 inhibition | - | 0.8711 | 87.11% |
| CYP2D6 inhibition | - | 0.9259 | 92.59% |
| CYP1A2 inhibition | - | 0.9229 | 92.29% |
| CYP2C8 inhibition | - | 0.6201 | 62.01% |
| CYP inhibitory promiscuity | - | 0.7839 | 78.39% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6224 | 62.24% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9593 | 95.93% |
| Skin irritation | - | 0.6204 | 62.04% |
| Skin corrosion | - | 0.9558 | 95.58% |
| Ames mutagenesis | - | 0.8137 | 81.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7564 | 75.64% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6862 | 68.62% |
| skin sensitisation | - | 0.8048 | 80.48% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7840 | 78.40% |
| Acute Oral Toxicity (c) | III | 0.5994 | 59.94% |
| Estrogen receptor binding | + | 0.7687 | 76.87% |
| Androgen receptor binding | + | 0.7210 | 72.10% |
| Thyroid receptor binding | + | 0.7520 | 75.20% |
| Glucocorticoid receptor binding | + | 0.8446 | 84.46% |
| Aromatase binding | + | 0.7752 | 77.52% |
| PPAR gamma | + | 0.6603 | 66.03% |
| Honey bee toxicity | - | 0.8014 | 80.14% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9626 | 96.26% |
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 | 94.41% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.04% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.87% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.81% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.74% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.96% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.94% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.93% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.39% | 93.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.13% | 94.75% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 88.59% | 95.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.14% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.87% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.69% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.20% | 95.50% |
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 | 14395299 |
| LOTUS | LTS0000252 |
| wikiData | Q104170971 |