Ganoderic acid N
| Internal ID | 41cbdd63-6b36-4e11-8547-103ee63594c1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-hydroxy-6-[(5R,7S,10S,13R,14R,17S)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h15,17,19-20,32,38H,8-14H2,1-7H3,(H,36,37)/t15?,17-,19-,20-,27-,28+,29?,30-/m0/s1 |
| InChI Key | XXHBQOHASACCAP-QNYQZGHFSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H42O8 |
| Molecular Weight | 530.60 g/mol |
| Exact Mass | 530.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 3.45 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| 110241-19-5 |
| MS-29815 |
| HY-123100 |
| CS-0081224 |
| E88750 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | - | 0.6822 | 68.22% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8564 | 85.64% |
| OATP2B1 inhibitior | - | 0.5681 | 56.81% |
| OATP1B1 inhibitior | + | 0.8678 | 86.78% |
| OATP1B3 inhibitior | - | 0.3456 | 34.56% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6282 | 62.82% |
| BSEP inhibitior | + | 0.7937 | 79.37% |
| P-glycoprotein inhibitior | + | 0.6204 | 62.04% |
| P-glycoprotein substrate | - | 0.5207 | 52.07% |
| CYP3A4 substrate | + | 0.6644 | 66.44% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.9116 | 91.16% |
| CYP3A4 inhibition | - | 0.8299 | 82.99% |
| CYP2C9 inhibition | - | 0.9157 | 91.57% |
| CYP2C19 inhibition | - | 0.9370 | 93.70% |
| CYP2D6 inhibition | - | 0.9702 | 97.02% |
| CYP1A2 inhibition | - | 0.9332 | 93.32% |
| CYP2C8 inhibition | + | 0.5504 | 55.04% |
| CYP inhibitory promiscuity | - | 0.9125 | 91.25% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6523 | 65.23% |
| Eye corrosion | - | 0.9949 | 99.49% |
| Eye irritation | - | 0.9086 | 90.86% |
| Skin irritation | + | 0.7213 | 72.13% |
| Skin corrosion | - | 0.9460 | 94.60% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4009 | 40.09% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6568 | 65.68% |
| skin sensitisation | - | 0.7284 | 72.84% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8067 | 80.67% |
| Acute Oral Toxicity (c) | I | 0.8549 | 85.49% |
| Estrogen receptor binding | + | 0.5956 | 59.56% |
| Androgen receptor binding | + | 0.6693 | 66.93% |
| Thyroid receptor binding | + | 0.6371 | 63.71% |
| Glucocorticoid receptor binding | + | 0.7770 | 77.70% |
| Aromatase binding | + | 0.7682 | 76.82% |
| PPAR gamma | + | 0.6418 | 64.18% |
| Honey bee toxicity | - | 0.7372 | 73.72% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9975 | 99.75% |
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 | 96.43% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.77% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.26% | 90.17% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.60% | 95.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.34% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.15% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.10% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.34% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.15% | 95.56% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 88.31% | 88.84% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.87% | 99.35% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.80% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.19% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.40% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 83.56% | 97.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.93% | 94.75% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.35% | 85.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.24% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.98% | 93.04% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.80% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.44% | 100.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.37% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139585924 |
| LOTUS | LTS0199568 |
| wikiData | Q77494945 |