Ganoderic Acid Beta
| Internal ID | 5877466a-2509-46b7-91e7-e6cc15024e36 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E,6R)-6-[(3S,5R,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O6/c1-16(9-8-10-17(2)26(35)36)18-13-23(34)30(7)25-19(31)14-21-27(3,4)22(33)11-12-28(21,5)24(25)20(32)15-29(18,30)6/h10,16,18-19,21-22,31,33H,8-9,11-15H2,1-7H3,(H,35,36)/b17-10+/t16-,18-,19+,21+,22+,28+,29-,30+/m1/s1 |
| InChI Key | NJZMSAAKSXZIEC-UQOIKQOMSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C30H44O6 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.87 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| Lanosta-8,24-dien-26-oic acid, 3,7-dihydroxy-11,15-dioxo-, (3beta,7beta,24E)- |
| CHEMBL474065 |
| CHEBI:168379 |
| DTXSID501166400 |
| AKOS040751892 |
| (3beta,7beta,24E)-3,7-Dihydroxy-11,15-dioxolanosta-8,24-dien-26-oic acid |
| (E,6R)-6-[(3S,5R,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | - | 0.6107 | 61.07% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8772 | 87.72% |
| OATP2B1 inhibitior | - | 0.7166 | 71.66% |
| OATP1B1 inhibitior | + | 0.8390 | 83.90% |
| OATP1B3 inhibitior | - | 0.3579 | 35.79% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6032 | 60.32% |
| BSEP inhibitior | + | 0.9040 | 90.40% |
| P-glycoprotein inhibitior | + | 0.5988 | 59.88% |
| P-glycoprotein substrate | - | 0.5711 | 57.11% |
| CYP3A4 substrate | + | 0.6643 | 66.43% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.9031 | 90.31% |
| CYP3A4 inhibition | - | 0.8336 | 83.36% |
| CYP2C9 inhibition | - | 0.9379 | 93.79% |
| CYP2C19 inhibition | - | 0.9621 | 96.21% |
| CYP2D6 inhibition | - | 0.9619 | 96.19% |
| CYP1A2 inhibition | - | 0.9570 | 95.70% |
| CYP2C8 inhibition | - | 0.6040 | 60.40% |
| CYP inhibitory promiscuity | - | 0.8844 | 88.44% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7059 | 70.59% |
| Eye corrosion | - | 0.9957 | 99.57% |
| Eye irritation | - | 0.9386 | 93.86% |
| Skin irritation | + | 0.7169 | 71.69% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | - | 0.6591 | 65.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3803 | 38.03% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6395 | 63.95% |
| skin sensitisation | - | 0.6491 | 64.91% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8708 | 87.08% |
| Acute Oral Toxicity (c) | III | 0.6954 | 69.54% |
| Estrogen receptor binding | + | 0.6451 | 64.51% |
| Androgen receptor binding | + | 0.7242 | 72.42% |
| Thyroid receptor binding | + | 0.6673 | 66.73% |
| Glucocorticoid receptor binding | + | 0.8184 | 81.84% |
| Aromatase binding | + | 0.8240 | 82.40% |
| PPAR gamma | + | 0.6145 | 61.45% |
| Honey bee toxicity | - | 0.7663 | 76.63% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| 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 | 96.34% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.27% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.87% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.74% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.45% | 85.30% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.88% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.75% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.79% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.25% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.40% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.71% | 95.56% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 86.41% | 95.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.13% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.83% | 93.04% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.46% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.25% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.85% | 82.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.79% | 97.79% |
| CHEMBL238 | Q01959 | Dopamine transporter | 83.65% | 95.88% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.90% | 90.71% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.52% | 97.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.73% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.21% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10097521 |
| LOTUS | LTS0255565 |
| wikiData | Q77484023 |