Ganoderlactone D
| Internal ID | cc452c92-7640-4338-a1a8-5a2f8255ccc0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,5R,7S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H38O7/c1-23(2)14-11-13(28)19-20(24(14,3)9-7-16(23)29)21(32)22(33)26(5)15(12-17(30)27(19,26)6)25(4)10-8-18(31)34-25/h13-16,22,28-29,33H,7-12H2,1-6H3/t13-,14-,15+,16-,22+,24-,25-,26-,27-/m0/s1 |
| InChI Key | OCCKLFZPYIWUFJ-WBLDVHJPSA-N |
| Popularity | 2 references 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 | 1.40 |
| Atomic LogP (AlogP) | 2.49 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| CHEMBL3601513 |
| 1801934-15-5 |
| HY-N3503 |
| BDBM50113279 |
| AKOS040760415 |
| MS-28808 |
| CS-0023667 |
| E88982 |
| (3S,5R,7S,10S,12S,13R,14R,17S)-3,7,12-Trihydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | - | 0.6077 | 60.77% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8410 | 84.10% |
| OATP2B1 inhibitior | - | 0.7150 | 71.50% |
| OATP1B1 inhibitior | + | 0.8926 | 89.26% |
| OATP1B3 inhibitior | + | 0.8641 | 86.41% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6571 | 65.71% |
| BSEP inhibitior | + | 0.7673 | 76.73% |
| P-glycoprotein inhibitior | - | 0.5727 | 57.27% |
| P-glycoprotein substrate | - | 0.7453 | 74.53% |
| CYP3A4 substrate | + | 0.6498 | 64.98% |
| CYP2C9 substrate | - | 0.7957 | 79.57% |
| CYP2D6 substrate | - | 0.9003 | 90.03% |
| CYP3A4 inhibition | - | 0.5902 | 59.02% |
| CYP2C9 inhibition | - | 0.8445 | 84.45% |
| CYP2C19 inhibition | - | 0.8630 | 86.30% |
| CYP2D6 inhibition | - | 0.9371 | 93.71% |
| CYP1A2 inhibition | - | 0.8472 | 84.72% |
| CYP2C8 inhibition | + | 0.4546 | 45.46% |
| CYP inhibitory promiscuity | - | 0.8995 | 89.95% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4772 | 47.72% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9168 | 91.68% |
| Skin irritation | + | 0.5934 | 59.34% |
| Skin corrosion | - | 0.9177 | 91.77% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4376 | 43.76% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7925 | 79.25% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.4520 | 45.20% |
| Acute Oral Toxicity (c) | III | 0.5019 | 50.19% |
| Estrogen receptor binding | + | 0.5898 | 58.98% |
| Androgen receptor binding | + | 0.7133 | 71.33% |
| Thyroid receptor binding | + | 0.5910 | 59.10% |
| Glucocorticoid receptor binding | + | 0.7983 | 79.83% |
| Aromatase binding | + | 0.7248 | 72.48% |
| PPAR gamma | + | 0.5670 | 56.70% |
| Honey bee toxicity | - | 0.8016 | 80.16% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.94% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.51% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.25% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.96% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.72% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.11% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.12% | 97.79% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 83.00% | 88.84% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.46% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.43% | 92.94% |
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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| PubChem | 122184970 |
| LOTUS | LTS0123015 |
| wikiData | Q105189294 |