Ganodermalactone O
| Internal ID | a10b6cd0-2343-4dfe-83c6-78609e9c40d4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-[(3R,3aR,6R,7R,9bR)-6-(acetyloxymethyl)-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-3-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid |
| SMILES (Canonical) | CC1=CCC(OC1=O)C(C)C2CCC3(C2(CC=C4C3=CCC(C4(CCC(=O)O)COC(=O)C)C(C)(C)O)C)C |
| SMILES (Isomeric) | CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC=C4C3=CC[C@H]([C@@]4(CCC(=O)O)COC(=O)C)C(C)(C)O)C)C |
| InChI | InChI=1S/C32H46O7/c1-19-8-10-25(39-28(19)36)20(2)22-12-15-31(7)23-9-11-26(29(4,5)37)32(17-14-27(34)35,18-38-21(3)33)24(23)13-16-30(22,31)6/h8-9,13,20,22,25-26,37H,10-12,14-18H2,1-7H3,(H,34,35)/t20-,22+,25-,26-,30+,31-,32-/m0/s1 |
| InChI Key | WGAPACLMOHZLDL-UANBTYQASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H46O7 |
| Molecular Weight | 542.70 g/mol |
| Exact Mass | 542.32435380 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.77 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| CHEMBL4469922 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9821 | 98.21% |
| Caco-2 | - | 0.6586 | 65.86% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.9078 | 90.78% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8282 | 82.82% |
| OATP1B3 inhibitior | + | 0.9149 | 91.49% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5715 | 57.15% |
| BSEP inhibitior | + | 0.9702 | 97.02% |
| P-glycoprotein inhibitior | + | 0.8085 | 80.85% |
| P-glycoprotein substrate | + | 0.5928 | 59.28% |
| CYP3A4 substrate | + | 0.7053 | 70.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9195 | 91.95% |
| CYP3A4 inhibition | - | 0.6637 | 66.37% |
| CYP2C9 inhibition | - | 0.8287 | 82.87% |
| CYP2C19 inhibition | - | 0.9377 | 93.77% |
| CYP2D6 inhibition | - | 0.9341 | 93.41% |
| CYP1A2 inhibition | - | 0.7997 | 79.97% |
| CYP2C8 inhibition | + | 0.6466 | 64.66% |
| CYP inhibitory promiscuity | - | 0.8362 | 83.62% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6973 | 69.73% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9360 | 93.60% |
| Skin irritation | + | 0.5386 | 53.86% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6609 | 66.09% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5929 | 59.29% |
| skin sensitisation | - | 0.8598 | 85.98% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6971 | 69.71% |
| Acute Oral Toxicity (c) | III | 0.6228 | 62.28% |
| Estrogen receptor binding | + | 0.7553 | 75.53% |
| Androgen receptor binding | + | 0.7024 | 70.24% |
| Thyroid receptor binding | + | 0.6136 | 61.36% |
| Glucocorticoid receptor binding | + | 0.8113 | 81.13% |
| Aromatase binding | + | 0.7600 | 76.00% |
| PPAR gamma | + | 0.6709 | 67.09% |
| Honey bee toxicity | - | 0.7516 | 75.16% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9917 | 99.17% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.30% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.59% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.37% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.03% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.16% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.32% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.59% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 87.51% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.19% | 86.33% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 86.57% | 91.65% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.49% | 96.47% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.92% | 94.62% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.71% | 97.79% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.29% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.08% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.96% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.45% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.25% | 95.89% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 80.95% | 92.26% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.94% | 100.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.38% | 94.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145720877 |
| LOTUS | LTS0125301 |
| wikiData | Q105304284 |