Ganoderic acid SZ
| Internal ID | 2c09fd61-47f8-41f7-a240-02b5f267036c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (Z,6R)-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid |
| SMILES (Canonical) | CC(CCC=C(C)C(=O)O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C |
| SMILES (Isomeric) | C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C |
| InChI | InChI=1S/C30H44O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,14,19,21,24H,8-9,12-13,15-18H2,1-7H3,(H,32,33)/b20-10-/t19-,21-,24+,28-,29-,30+/m1/s1 |
| InChI Key | AQUHIKXTCOSRFY-GOEVOFJGSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H44O3 |
| Molecular Weight | 452.70 g/mol |
| Exact Mass | 452.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 7.53 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 865543-37-9 |
| ganoderic acid S |
| (Z,6R)-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid |
| CHEMBL1097154 |
| BDBM50104746 |
| AKOS040761765 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.5362 | 53.62% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8451 | 84.51% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.8139 | 81.39% |
| OATP1B3 inhibitior | + | 0.8116 | 81.16% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9419 | 94.19% |
| P-glycoprotein inhibitior | + | 0.7367 | 73.67% |
| P-glycoprotein substrate | - | 0.6158 | 61.58% |
| CYP3A4 substrate | + | 0.6512 | 65.12% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.9114 | 91.14% |
| CYP3A4 inhibition | - | 0.8453 | 84.53% |
| CYP2C9 inhibition | - | 0.9061 | 90.61% |
| CYP2C19 inhibition | - | 0.8811 | 88.11% |
| CYP2D6 inhibition | - | 0.9533 | 95.33% |
| CYP1A2 inhibition | - | 0.8855 | 88.55% |
| CYP2C8 inhibition | + | 0.4464 | 44.64% |
| CYP inhibitory promiscuity | - | 0.8246 | 82.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6157 | 61.57% |
| Eye corrosion | - | 0.9957 | 99.57% |
| Eye irritation | - | 0.9454 | 94.54% |
| Skin irritation | + | 0.6971 | 69.71% |
| Skin corrosion | - | 0.9533 | 95.33% |
| Ames mutagenesis | - | 0.7454 | 74.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6461 | 64.61% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6697 | 66.97% |
| skin sensitisation | - | 0.5681 | 56.81% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8147 | 81.47% |
| Acute Oral Toxicity (c) | III | 0.8303 | 83.03% |
| Estrogen receptor binding | + | 0.7821 | 78.21% |
| Androgen receptor binding | + | 0.7273 | 72.73% |
| Thyroid receptor binding | + | 0.7910 | 79.10% |
| Glucocorticoid receptor binding | + | 0.8383 | 83.83% |
| Aromatase binding | + | 0.7891 | 78.91% |
| PPAR gamma | + | 0.7397 | 73.97% |
| Honey bee toxicity | - | 0.8442 | 84.42% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 96.85% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.54% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.83% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.27% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.52% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.56% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.27% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.26% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.19% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.81% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.59% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.44% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.27% | 94.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.69% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.64% | 97.09% |
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 | 46888171 |
| LOTUS | LTS0108234 |
| wikiData | Q104917083 |