Ganoderlactone B
| Internal ID | dd65f90f-544c-41f4-b016-7d2684577f08 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5R,10S,13R,14R,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-2-methyl-5-oxooxolan-2-yl]-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthrene-3,7,11,15-tetrone |
| SMILES (Canonical) | CC1(C2CC(=O)C3=C(C2(CCC1=O)C)C(=O)CC4(C3(C(=O)CC4C5(CCC(=O)O5)C)C)C)C |
| SMILES (Isomeric) | C[C@]1(CCC(=O)O1)[C@H]2CC(=O)[C@@]3([C@@]2(CC(=O)C4=C3C(=O)C[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C |
| InChI | InChI=1S/C27H34O6/c1-23(2)16-11-14(28)22-21(24(16,3)9-7-18(23)30)15(29)13-25(4)17(12-19(31)27(22,25)6)26(5)10-8-20(32)33-26/h16-17H,7-13H2,1-6H3/t16-,17-,24-,25+,26-,27-/m0/s1 |
| InChI Key | OLACLXTZQVYOIP-LJANSZIASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H34O6 |
| Molecular Weight | 454.60 g/mol |
| Exact Mass | 454.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 94.60 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 3.94 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| (5R,10S,13R,14R,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-2-methyl-5-oxooxolan-2-yl]-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthrene-3,7,11,15-tetrone |
| (5R,10S,13R,14R,17S)-4,4,10,13,14-pentamethyl-17-((2S)-2-methyl-5-oxooxolan-2-yl)-2,5,6,12,16,17-hexahydro-1H-cyclopenta(a)phenanthrene-3,7,11,15-tetrone |
| RefChem:142489 |
| CHEMBL3601516 |
| CHEBI:202994 |
| BDBM50113280 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | - | 0.5635 | 56.35% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7960 | 79.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8579 | 85.79% |
| OATP1B3 inhibitior | + | 0.8965 | 89.65% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8246 | 82.46% |
| P-glycoprotein inhibitior | + | 0.6650 | 66.50% |
| P-glycoprotein substrate | - | 0.7958 | 79.58% |
| CYP3A4 substrate | + | 0.6327 | 63.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8934 | 89.34% |
| CYP3A4 inhibition | - | 0.6714 | 67.14% |
| CYP2C9 inhibition | - | 0.8827 | 88.27% |
| CYP2C19 inhibition | - | 0.8356 | 83.56% |
| CYP2D6 inhibition | - | 0.9554 | 95.54% |
| CYP1A2 inhibition | - | 0.8076 | 80.76% |
| CYP2C8 inhibition | - | 0.5573 | 55.73% |
| CYP inhibitory promiscuity | - | 0.8456 | 84.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5703 | 57.03% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.8953 | 89.53% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.8996 | 89.96% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3832 | 38.32% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7338 | 73.38% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6266 | 62.66% |
| Acute Oral Toxicity (c) | III | 0.7359 | 73.59% |
| Estrogen receptor binding | + | 0.6477 | 64.77% |
| Androgen receptor binding | + | 0.6652 | 66.52% |
| Thyroid receptor binding | + | 0.6901 | 69.01% |
| Glucocorticoid receptor binding | + | 0.7751 | 77.51% |
| Aromatase binding | + | 0.6770 | 67.70% |
| PPAR gamma | + | 0.6230 | 62.30% |
| Honey bee toxicity | - | 0.7497 | 74.97% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.31% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 94.28% | 85.30% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.16% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.88% | 98.95% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 89.82% | 88.84% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.78% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.64% | 95.56% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 87.36% | 80.96% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.93% | 94.75% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.15% | 95.38% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 84.80% | 91.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.70% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.61% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.22% | 97.79% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.18% | 94.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.12% | 96.39% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122184973 |
| LOTUS | LTS0012092 |
| wikiData | Q77374738 |