Ganodermanondiol 24,25-acetonide
| Internal ID | c6ea7595-2536-43ea-b72c-7f20a4a1b4f5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-2-yl]-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-15-one |
| SMILES (Canonical) | CC(CCC1C(OC(O1)(C)C)(C)C)C2CC(=O)C3(C2(CC=C4C3=CCC5C4(CCC(C5(C)C)O)C)C)C |
| SMILES (Isomeric) | C[C@H](CCC1C(OC(O1)(C)C)(C)C)[C@H]2CC(=O)[C@@]3([C@@]2(CC=C4C3=CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C |
| InChI | InChI=1S/C33H52O4/c1-20(11-14-27-29(4,5)37-30(6,7)36-27)23-19-26(35)33(10)22-12-13-24-28(2,3)25(34)16-17-31(24,8)21(22)15-18-32(23,33)9/h12,15,20,23-25,27,34H,11,13-14,16-19H2,1-10H3/t20-,23-,24?,25+,27?,31-,32-,33-/m1/s1 |
| InChI Key | CLMBHTUJLOCTAS-YJDOZGGQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H52O4 |
| Molecular Weight | 512.80 g/mol |
| Exact Mass | 512.38656014 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 7.40 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.5066 | 50.66% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8290 | 82.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8881 | 88.81% |
| OATP1B3 inhibitior | + | 0.8503 | 85.03% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9260 | 92.60% |
| P-glycoprotein inhibitior | + | 0.7265 | 72.65% |
| P-glycoprotein substrate | - | 0.5096 | 50.96% |
| CYP3A4 substrate | + | 0.6652 | 66.52% |
| CYP2C9 substrate | - | 0.8100 | 81.00% |
| CYP2D6 substrate | - | 0.8316 | 83.16% |
| CYP3A4 inhibition | - | 0.5943 | 59.43% |
| CYP2C9 inhibition | - | 0.8364 | 83.64% |
| CYP2C19 inhibition | - | 0.8183 | 81.83% |
| CYP2D6 inhibition | - | 0.9407 | 94.07% |
| CYP1A2 inhibition | - | 0.8652 | 86.52% |
| CYP2C8 inhibition | + | 0.5077 | 50.77% |
| CYP inhibitory promiscuity | - | 0.8597 | 85.97% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4772 | 47.72% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9361 | 93.61% |
| Skin irritation | + | 0.6614 | 66.14% |
| Skin corrosion | - | 0.9232 | 92.32% |
| Ames mutagenesis | - | 0.6891 | 68.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6725 | 67.25% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6666 | 66.66% |
| skin sensitisation | - | 0.7938 | 79.38% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6588 | 65.88% |
| Acute Oral Toxicity (c) | III | 0.5690 | 56.90% |
| Estrogen receptor binding | + | 0.7414 | 74.14% |
| Androgen receptor binding | + | 0.7357 | 73.57% |
| Thyroid receptor binding | + | 0.7000 | 70.00% |
| Glucocorticoid receptor binding | + | 0.7685 | 76.85% |
| Aromatase binding | + | 0.7433 | 74.33% |
| PPAR gamma | + | 0.6376 | 63.76% |
| Honey bee toxicity | - | 0.7751 | 77.51% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9910 | 99.10% |
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 | 96.91% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.76% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.36% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.20% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.24% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.18% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.89% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.52% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.49% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.95% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.88% | 96.61% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.58% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.31% | 94.75% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.45% | 85.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.59% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.16% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.64% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.42% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.10% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.92% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.85% | 96.77% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.75% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684456 |
| LOTUS | LTS0074411 |
| wikiData | Q104963608 |