7,9-Illudadiene-3,14-diol
| Internal ID | 2743280a-aadf-45ed-a876-29434b7f40e0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins |
| IUPAC Name | 6-(hydroxymethyl)-2,2,4-trimethylspiro[3,3a-dihydroindene-5,1'-cyclopropane]-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O2/c1-13(2)7-10-6-11(9-16)15(4-5-15)14(3,17)12(10)8-13/h6-7,12,16-17H,4-5,8-9H2,1-3H3 |
| InChI Key | YEDYYAKSTVQMBN-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C15H22O2 |
| Molecular Weight | 234.33 g/mol |
| Exact Mass | 234.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.42 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEBI:196132 |
| YEDYYAKSTVQMBN-UHFFFAOYSA-N |
| 1H-Inden-7-ol, 2,6,7,7a-tetrahydro, 2,2,7-trimethyl-5-hydroxymethyl-6-cyclopropano |
| 6-(hydroxymethyl)-2,2,4-trimethylspiro[3,3a-dihydroindene-5,1'-cyclopropane]-4-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.6906 | 69.06% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4900 | 49.00% |
| OATP2B1 inhibitior | - | 0.8523 | 85.23% |
| OATP1B1 inhibitior | + | 0.9124 | 91.24% |
| OATP1B3 inhibitior | + | 0.9317 | 93.17% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7593 | 75.93% |
| BSEP inhibitior | - | 0.7976 | 79.76% |
| P-glycoprotein inhibitior | - | 0.9647 | 96.47% |
| P-glycoprotein substrate | - | 0.6468 | 64.68% |
| CYP3A4 substrate | + | 0.5228 | 52.28% |
| CYP2C9 substrate | - | 0.5886 | 58.86% |
| CYP2D6 substrate | - | 0.7993 | 79.93% |
| CYP3A4 inhibition | - | 0.8075 | 80.75% |
| CYP2C9 inhibition | - | 0.6641 | 66.41% |
| CYP2C19 inhibition | - | 0.7154 | 71.54% |
| CYP2D6 inhibition | - | 0.8870 | 88.70% |
| CYP1A2 inhibition | - | 0.7036 | 70.36% |
| CYP2C8 inhibition | - | 0.9442 | 94.42% |
| CYP inhibitory promiscuity | - | 0.5524 | 55.24% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9113 | 91.13% |
| Carcinogenicity (trinary) | Non-required | 0.6160 | 61.60% |
| Eye corrosion | - | 0.9738 | 97.38% |
| Eye irritation | - | 0.8296 | 82.96% |
| Skin irritation | - | 0.6995 | 69.95% |
| Skin corrosion | - | 0.9566 | 95.66% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4387 | 43.87% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5701 | 57.01% |
| skin sensitisation | - | 0.5419 | 54.19% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6945 | 69.45% |
| Acute Oral Toxicity (c) | III | 0.6710 | 67.10% |
| Estrogen receptor binding | - | 0.7934 | 79.34% |
| Androgen receptor binding | + | 0.5503 | 55.03% |
| Thyroid receptor binding | - | 0.6049 | 60.49% |
| Glucocorticoid receptor binding | - | 0.6804 | 68.04% |
| Aromatase binding | - | 0.7485 | 74.85% |
| PPAR gamma | - | 0.7000 | 70.00% |
| Honey bee toxicity | - | 0.9051 | 90.51% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9755 | 97.55% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.27% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.77% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.87% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.00% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.63% | 95.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.46% | 82.69% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.81% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.78% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.14% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.01% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.45% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.30% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 91752244 |
| LOTUS | LTS0143288 |
| wikiData | Q104201604 |