(6R)-6-[(3S,5R,10S,12S,13R,14R,15R,17R)-12-acetyloxy-3,15-dihydroxy-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
| Internal ID | 5756946c-b46c-454f-b21a-3172eb9999c1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (6R)-6-[(3S,5R,10S,12S,13R,14R,15R,17R)-12-acetyloxy-3,15-dihydroxy-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H46O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h15-16,19,21-23,27,36-37H,9-14H2,1-8H3,(H,39,40)/t15-,16?,19-,21+,22+,23-,27-,30+,31+,32+/m1/s1 |
| InChI Key | QVALJVWVGGEFKU-RTSZMLJOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H46O9 |
| Molecular Weight | 574.70 g/mol |
| Exact Mass | 574.31418304 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.67 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (6R)-6-[(3S,5R,10S,12S,13R,14R,15R,17R)-12-acetyloxy-3,15-dihydroxy-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ganoderic-acid-alpha.jpg "2D Structure of (6R)-6-[(3S,5R,10S,12S,13R,14R,15R,17R)-12-acetyloxy-3,15-dihydroxy-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | - | 0.7683 | 76.83% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8814 | 88.14% |
| OATP2B1 inhibitior | - | 0.7140 | 71.40% |
| OATP1B1 inhibitior | + | 0.8445 | 84.45% |
| OATP1B3 inhibitior | - | 0.3808 | 38.08% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6782 | 67.82% |
| BSEP inhibitior | + | 0.6629 | 66.29% |
| P-glycoprotein inhibitior | + | 0.6961 | 69.61% |
| P-glycoprotein substrate | - | 0.5432 | 54.32% |
| CYP3A4 substrate | + | 0.6781 | 67.81% |
| CYP2C9 substrate | - | 0.7859 | 78.59% |
| CYP2D6 substrate | - | 0.8983 | 89.83% |
| CYP3A4 inhibition | - | 0.7688 | 76.88% |
| CYP2C9 inhibition | - | 0.8409 | 84.09% |
| CYP2C19 inhibition | - | 0.8869 | 88.69% |
| CYP2D6 inhibition | - | 0.9448 | 94.48% |
| CYP1A2 inhibition | - | 0.9149 | 91.49% |
| CYP2C8 inhibition | - | 0.5793 | 57.93% |
| CYP inhibitory promiscuity | - | 0.8579 | 85.79% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7045 | 70.45% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.9189 | 91.89% |
| Skin irritation | + | 0.7074 | 70.74% |
| Skin corrosion | - | 0.9560 | 95.60% |
| Ames mutagenesis | - | 0.6544 | 65.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5937 | 59.37% |
| skin sensitisation | - | 0.7797 | 77.97% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7175 | 71.75% |
| Acute Oral Toxicity (c) | IV | 0.4454 | 44.54% |
| Estrogen receptor binding | + | 0.6758 | 67.58% |
| Androgen receptor binding | + | 0.7097 | 70.97% |
| Thyroid receptor binding | + | 0.5405 | 54.05% |
| Glucocorticoid receptor binding | + | 0.7543 | 75.43% |
| Aromatase binding | + | 0.7713 | 77.13% |
| PPAR gamma | + | 0.6391 | 63.91% |
| Honey bee toxicity | - | 0.6948 | 69.48% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.67% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.26% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.11% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.89% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.82% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.03% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.02% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.64% | 96.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.58% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.29% | 91.19% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.76% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.90% | 94.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.80% | 94.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.64% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.64% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.99% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.28% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 21146983 |
| LOTUS | LTS0242880 |
| wikiData | Q77512971 |