Ganodine
| Internal ID | f7ac6551-0b68-43a7-88c9-8dfda807e20c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes |
| IUPAC Name | 5-(hydroxymethyl)-1-(2-phenylethyl)pyrrole-2-carbaldehyde |
| SMILES (Canonical) | C1=CC=C(C=C1)CCN2C(=CC=C2C=O)CO |
| SMILES (Isomeric) | C1=CC=C(C=C1)CCN2C(=CC=C2C=O)CO |
| InChI | InChI=1S/C14H15NO2/c16-10-13-6-7-14(11-17)15(13)9-8-12-4-2-1-3-5-12/h1-7,10,17H,8-9,11H2 |
| InChI Key | FGJASCOTIIEINS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H15NO2 |
| Molecular Weight | 229.27 g/mol |
| Exact Mass | 229.110278721 g/mol |
| Topological Polar Surface Area (TPSA) | 42.20 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.04 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 133086-81-4 |
| Ganoderma alkaloid B |
| 5-(hydroxymethyl)-1-phenethylpyrrole-2-carbaldehyde |
| 5-(HYDROXYMETHYL)-1-(2-PHENYLETHYL)PYRROLE-2-CARBALDEHYDE |
| N-Phenylethyl-5-hydroxymethylpyrryl aldehyde |
| N-Phenylethyl-2-formyl-5-hydroxymethylpyrrole |
| DTXSID00157947 |
| 1H-Pyrrole-2-carboxaldehyde, 5-(hydroxymethyl)-1-(2-phenylethyl)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9828 | 98.28% |
| Caco-2 | + | 0.5777 | 57.77% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7724 | 77.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8533 | 85.33% |
| OATP1B3 inhibitior | + | 0.9467 | 94.67% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.7092 | 70.92% |
| P-glycoprotein inhibitior | - | 0.9587 | 95.87% |
| P-glycoprotein substrate | - | 0.8603 | 86.03% |
| CYP3A4 substrate | - | 0.5645 | 56.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8170 | 81.70% |
| CYP3A4 inhibition | - | 0.9077 | 90.77% |
| CYP2C9 inhibition | - | 0.8296 | 82.96% |
| CYP2C19 inhibition | - | 0.8455 | 84.55% |
| CYP2D6 inhibition | - | 0.8991 | 89.91% |
| CYP1A2 inhibition | - | 0.5215 | 52.15% |
| CYP2C8 inhibition | - | 0.7666 | 76.66% |
| CYP inhibitory promiscuity | - | 0.5058 | 50.58% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6476 | 64.76% |
| Eye corrosion | - | 0.9666 | 96.66% |
| Eye irritation | - | 0.4903 | 49.03% |
| Skin irritation | - | 0.6431 | 64.31% |
| Skin corrosion | - | 0.8212 | 82.12% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7984 | 79.84% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5819 | 58.19% |
| skin sensitisation | - | 0.8996 | 89.96% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8450 | 84.50% |
| Acute Oral Toxicity (c) | III | 0.5696 | 56.96% |
| Estrogen receptor binding | + | 0.7567 | 75.67% |
| Androgen receptor binding | - | 0.6510 | 65.10% |
| Thyroid receptor binding | - | 0.7303 | 73.03% |
| Glucocorticoid receptor binding | - | 0.6773 | 67.73% |
| Aromatase binding | + | 0.6763 | 67.63% |
| PPAR gamma | + | 0.6453 | 64.53% |
| Honey bee toxicity | - | 0.9102 | 91.02% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.4876 | 48.76% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.34% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.27% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.16% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.31% | 94.62% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.10% | 91.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.72% | 86.33% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 86.30% | 96.25% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.64% | 96.37% |
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compound!
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