Illudiolone
| Internal ID | 25b65093-c2b6-4463-9c6a-160c611b1e56 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2aR,3R,4aS,6S,7aS,7bR)-3-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O3/c1-13(8-16)6-9-10(7-13)14(2)5-4-11(14)15(3,18)12(9)17/h9-11,16,18H,4-8H2,1-3H3/t9-,10-,11+,13+,14+,15+/m0/s1 |
| InChI Key | HSASJPCIWZMQPM-PAUVFPHUSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.76 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (2aR,3R,4aS,6S,7aS,7bR)-3-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-one |
| 3-Hydroxy-6-hydroxymethyl-3,6,7b-trimethyl-decahydro-cyclobuta[e]inden-4-one |
| 4H-cyclobut[e]inden-4-one, decahydro-3-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-, (2aR,3R,4aS,6S,7aS,7bR)- |
| InChI=1/C15H24O3/c1-13(8-16)6-9-10(7-13)14(2)5-4-11(14)15(3,18)12(9)17/h9-11,16,18H,4-8H2,1-3H3/t9-,10-,11+,13+,14+,15+/m0/s |
| rel-(2aR,3R,4aS,6S,7aS,7bR)-3-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyldecahydro-4H-cyclobuta[e]inden-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | + | 0.7228 | 72.28% |
| Blood Brain Barrier | + | 0.6635 | 66.35% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7525 | 75.25% |
| OATP2B1 inhibitior | - | 0.8458 | 84.58% |
| OATP1B1 inhibitior | + | 0.9240 | 92.40% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6208 | 62.08% |
| BSEP inhibitior | - | 0.7906 | 79.06% |
| P-glycoprotein inhibitior | - | 0.9174 | 91.74% |
| P-glycoprotein substrate | - | 0.9303 | 93.03% |
| CYP3A4 substrate | + | 0.6244 | 62.44% |
| CYP2C9 substrate | - | 0.8472 | 84.72% |
| CYP2D6 substrate | - | 0.8137 | 81.37% |
| CYP3A4 inhibition | - | 0.6598 | 65.98% |
| CYP2C9 inhibition | - | 0.5548 | 55.48% |
| CYP2C19 inhibition | - | 0.8590 | 85.90% |
| CYP2D6 inhibition | - | 0.9388 | 93.88% |
| CYP1A2 inhibition | - | 0.5480 | 54.80% |
| CYP2C8 inhibition | - | 0.9260 | 92.60% |
| CYP inhibitory promiscuity | - | 0.8888 | 88.88% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6547 | 65.47% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.8304 | 83.04% |
| Skin irritation | - | 0.6522 | 65.22% |
| Skin corrosion | - | 0.9626 | 96.26% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7524 | 75.24% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6716 | 67.16% |
| skin sensitisation | - | 0.7700 | 77.00% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5369 | 53.69% |
| Acute Oral Toxicity (c) | III | 0.6582 | 65.82% |
| Estrogen receptor binding | + | 0.6640 | 66.40% |
| Androgen receptor binding | - | 0.5556 | 55.56% |
| Thyroid receptor binding | + | 0.5308 | 53.08% |
| Glucocorticoid receptor binding | + | 0.7157 | 71.57% |
| Aromatase binding | + | 0.5994 | 59.94% |
| PPAR gamma | - | 0.7631 | 76.31% |
| Honey bee toxicity | - | 0.9032 | 90.32% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9417 | 94.17% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.27% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.89% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.23% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.52% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.16% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.90% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.66% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.77% | 98.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.14% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.56% | 94.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.05% | 96.43% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.53% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.48% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 636810 |
| LOTUS | LTS0119721 |
| wikiData | Q77574244 |