Ganoderic acid Jd
| Internal ID | 9e400b08-cf9d-4598-97c3-75adec90a0be |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (4R)-4-[(10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid |
| SMILES (Canonical) | CC(CCC(=O)O)C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)O |
| SMILES (Isomeric) | C[C@H](CCC(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)O |
| InChI | InChI=1S/C27H40O4/c1-16(7-10-23(30)31)19-15-22(29)27(6)18-8-9-20-24(2,3)21(28)12-13-25(20,4)17(18)11-14-26(19,27)5/h8,11,16,19-20,22,29H,7,9-10,12-15H2,1-6H3,(H,30,31)/t16-,19-,20?,22+,25-,26-,27-/m1/s1 |
| InChI Key | PWADAHTZZKLCAK-XRNZNSMASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H40O4 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 5.55 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| (4R)-4-[(10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid |
| Ganoderate JD |
| (4R)-4-((10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta(a)phenanthren-17-yl)pentanoic acid |
| (4R)-4-((2S,11R,12S,14R,15R)-12-Hydroxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo(8.7.0.0,.0,)heptadeca-1(17),9-dien-14-yl)pentanoate |
| (4R)-4-[(2S,11R,12S,14R,15R)-12-Hydroxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-1(17),9-dien-14-yl]pentanoate |
| RefChem:142468 |
| CHEBI:220552 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.6397 | 63.97% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8772 | 87.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8522 | 85.22% |
| OATP1B3 inhibitior | - | 0.3579 | 35.79% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6032 | 60.32% |
| BSEP inhibitior | + | 0.7634 | 76.34% |
| P-glycoprotein inhibitior | - | 0.6248 | 62.48% |
| P-glycoprotein substrate | - | 0.5776 | 57.76% |
| CYP3A4 substrate | + | 0.6505 | 65.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8727 | 87.27% |
| 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 | - | 0.6340 | 63.40% |
| 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 | - | 0.9675 | 96.75% |
| Skin irritation | + | 0.7169 | 71.69% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | - | 0.6637 | 66.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4600 | 46.00% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6301 | 63.01% |
| skin sensitisation | - | 0.6491 | 64.91% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8422 | 84.22% |
| Acute Oral Toxicity (c) | III | 0.6954 | 69.54% |
| Estrogen receptor binding | + | 0.7079 | 70.79% |
| Androgen receptor binding | + | 0.6893 | 68.93% |
| Thyroid receptor binding | + | 0.6976 | 69.76% |
| Glucocorticoid receptor binding | + | 0.8739 | 87.39% |
| Aromatase binding | + | 0.7362 | 73.62% |
| PPAR gamma | + | 0.5968 | 59.68% |
| Honey bee toxicity | - | 0.8138 | 81.38% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.46% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.22% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.92% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.48% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.39% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.62% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.72% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.98% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.92% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.45% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.39% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.71% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.02% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.18% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.71% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.51% | 96.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.34% | 97.79% |
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 | 139586346 |
| LOTUS | LTS0131941 |
| wikiData | Q77504653 |