(3S,4S,7R)-dihydroilludin M
| Internal ID | d16502d1-17b7-47a5-b5b8-10fcaafcd1f0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins |
| IUPAC Name | (1R,4S,5S)-2,2,5,7-tetramethylspiro[1,4-dihydroindene-6,1'-cyclopropane]-1,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O3/c1-8-10-9(7-13(2,3)12(10)17)11(16)14(4,18)15(8)5-6-15/h7,11-12,16-18H,5-6H2,1-4H3/t11-,12-,14+/m0/s1 |
| InChI Key | MBTBAQPUVNSQEB-SGMGOOAPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 1.54 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| (3S,4S,7R)-dihydroilludin M |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | - | 0.6336 | 63.36% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6826 | 68.26% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.9325 | 93.25% |
| OATP1B3 inhibitior | + | 0.9601 | 96.01% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8774 | 87.74% |
| P-glycoprotein inhibitior | - | 0.9401 | 94.01% |
| P-glycoprotein substrate | - | 0.8969 | 89.69% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.7820 | 78.20% |
| CYP3A4 inhibition | - | 0.8565 | 85.65% |
| CYP2C9 inhibition | - | 0.6741 | 67.41% |
| CYP2C19 inhibition | - | 0.6976 | 69.76% |
| CYP2D6 inhibition | - | 0.8580 | 85.80% |
| CYP1A2 inhibition | - | 0.6461 | 64.61% |
| CYP2C8 inhibition | - | 0.9299 | 92.99% |
| CYP inhibitory promiscuity | - | 0.5592 | 55.92% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5485 | 54.85% |
| Eye corrosion | - | 0.9764 | 97.64% |
| Eye irritation | - | 0.6052 | 60.52% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.8445 | 84.45% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5299 | 52.99% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6968 | 69.68% |
| skin sensitisation | + | 0.4896 | 48.96% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5268 | 52.68% |
| Acute Oral Toxicity (c) | III | 0.5889 | 58.89% |
| Estrogen receptor binding | - | 0.6241 | 62.41% |
| Androgen receptor binding | + | 0.5785 | 57.85% |
| Thyroid receptor binding | - | 0.5666 | 56.66% |
| Glucocorticoid receptor binding | - | 0.6504 | 65.04% |
| Aromatase binding | - | 0.7657 | 76.57% |
| PPAR gamma | - | 0.6905 | 69.05% |
| Honey bee toxicity | - | 0.9371 | 93.71% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9487 | 94.87% |
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 | 89.69% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.42% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.62% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.40% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.11% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.37% | 94.75% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.73% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.11% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 127038341 |
| LOTUS | LTS0038785 |
| wikiData | Q77561788 |