3-Acetyl-ganodermadiol
| Internal ID | db79f73a-b01a-4f4b-941f-ef34b6662f10 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3S,5R,10S,13R,14R,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H50O3/c1-21(20-33)10-9-11-22(2)24-14-18-32(8)26-12-13-27-29(4,5)28(35-23(3)34)16-17-30(27,6)25(26)15-19-31(24,32)7/h10,12,15,22,24,27-28,33H,9,11,13-14,16-20H2,1-8H3/b21-10+/t22-,24-,27+,28+,30-,31-,32+/m1/s1 |
| InChI Key | XZPGUQWQPJEACY-UIAQYYJJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O3 |
| Molecular Weight | 482.70 g/mol |
| Exact Mass | 482.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 7.80 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | - | 0.5267 | 52.67% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8478 | 84.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7316 | 73.16% |
| OATP1B3 inhibitior | + | 0.8156 | 81.56% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9671 | 96.71% |
| P-glycoprotein inhibitior | + | 0.7989 | 79.89% |
| P-glycoprotein substrate | - | 0.5585 | 55.85% |
| CYP3A4 substrate | + | 0.6882 | 68.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8824 | 88.24% |
| CYP3A4 inhibition | - | 0.8730 | 87.30% |
| CYP2C9 inhibition | - | 0.7724 | 77.24% |
| CYP2C19 inhibition | - | 0.7758 | 77.58% |
| CYP2D6 inhibition | - | 0.9138 | 91.38% |
| CYP1A2 inhibition | - | 0.8153 | 81.53% |
| CYP2C8 inhibition | + | 0.5063 | 50.63% |
| CYP inhibitory promiscuity | - | 0.6914 | 69.14% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5785 | 57.85% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9452 | 94.52% |
| Skin irritation | + | 0.5264 | 52.64% |
| Skin corrosion | - | 0.9728 | 97.28% |
| Ames mutagenesis | - | 0.7944 | 79.44% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7972 | 79.72% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.7538 | 75.38% |
| skin sensitisation | - | 0.7669 | 76.69% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5688 | 56.88% |
| Acute Oral Toxicity (c) | III | 0.8607 | 86.07% |
| Estrogen receptor binding | + | 0.7745 | 77.45% |
| Androgen receptor binding | + | 0.7246 | 72.46% |
| Thyroid receptor binding | + | 0.7133 | 71.33% |
| Glucocorticoid receptor binding | + | 0.8371 | 83.71% |
| Aromatase binding | + | 0.8090 | 80.90% |
| PPAR gamma | + | 0.7199 | 71.99% |
| Honey bee toxicity | - | 0.7369 | 73.69% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6155 | 61.55% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.24% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.71% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.63% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.02% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.64% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.63% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.18% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.55% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.62% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.90% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.21% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.96% | 97.09% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 81.66% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.58% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.74% | 94.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682471 |
| LOTUS | LTS0057999 |
| wikiData | Q105345095 |