1,5-dihydroxy-2-(hydroxymethyl)-2,5,7-trimethylspiro[1H-indene-6,1'-cyclopropane]-4-one
| Internal ID | 359d581e-ce6e-4ac6-a65a-58c8be4aa073 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins |
| IUPAC Name | 1,5-dihydroxy-2-(hydroxymethyl)-2,5,7-trimethylspiro[1H-indene-6,1'-cyclopropane]-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O4/c1-8-10-9(6-13(2,7-16)12(10)18)11(17)14(3,19)15(8)4-5-15/h6,12,16,18-19H,4-5,7H2,1-3H3 |
| InChI Key | DDLLIYKVDWPHJI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20O4 |
| Molecular Weight | 264.32 g/mol |
| Exact Mass | 264.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.72 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 1,5-dihydroxy-2-(hydroxymethyl)-2,5,7-trimethylspiro[1H-indene-6,1'-cyclopropane]-4-one |
| Neuro_000256 |
| NCI60_008311 |
| 1,5-dihydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-spiro[1H-indene-6,1'-cyclopropane]-4-one |
| Spiro[cyclopropane-1,5'-[5H]inden]-7'(6'H)-one, 2',3'-dihydro-3',6'-dihydroxy-2'-(hydroxymethyl)-2',4',6'-trimethyl- |
![2D Structure of 1,5-dihydroxy-2-(hydroxymethyl)-2,5,7-trimethylspiro[1H-indene-6,1'-cyclopropane]-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/15-dihydroxy-2-hydroxymethyl-257-trimethylspiro1h-indene-61-cyclopropane-4-one.jpg "2D Structure of 1,5-dihydroxy-2-(hydroxymethyl)-2,5,7-trimethylspiro[1H-indene-6,1'-cyclopropane]-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9837 | 98.37% |
| Caco-2 | + | 0.6017 | 60.17% |
| Blood Brain Barrier | + | 0.6785 | 67.85% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6585 | 65.85% |
| OATP2B1 inhibitior | - | 0.8524 | 85.24% |
| OATP1B1 inhibitior | + | 0.9198 | 91.98% |
| OATP1B3 inhibitior | + | 0.9306 | 93.06% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7965 | 79.65% |
| P-glycoprotein inhibitior | - | 0.9335 | 93.35% |
| P-glycoprotein substrate | - | 0.7819 | 78.19% |
| CYP3A4 substrate | + | 0.5487 | 54.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8346 | 83.46% |
| CYP3A4 inhibition | - | 0.8682 | 86.82% |
| CYP2C9 inhibition | - | 0.7246 | 72.46% |
| CYP2C19 inhibition | - | 0.8398 | 83.98% |
| CYP2D6 inhibition | - | 0.8844 | 88.44% |
| CYP1A2 inhibition | - | 0.6703 | 67.03% |
| CYP2C8 inhibition | - | 0.9031 | 90.31% |
| CYP inhibitory promiscuity | - | 0.6560 | 65.60% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6766 | 67.66% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.7063 | 70.63% |
| Skin irritation | - | 0.5993 | 59.93% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | + | 0.6546 | 65.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7239 | 72.39% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6602 | 66.02% |
| skin sensitisation | - | 0.7990 | 79.90% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6439 | 64.39% |
| Acute Oral Toxicity (c) | III | 0.5749 | 57.49% |
| Estrogen receptor binding | - | 0.6248 | 62.48% |
| Androgen receptor binding | + | 0.5884 | 58.84% |
| Thyroid receptor binding | + | 0.6044 | 60.44% |
| Glucocorticoid receptor binding | + | 0.5897 | 58.97% |
| Aromatase binding | - | 0.7085 | 70.85% |
| PPAR gamma | - | 0.6803 | 68.03% |
| Honey bee toxicity | - | 0.9309 | 93.09% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9257 | 92.57% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.46% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.70% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.73% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.69% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.45% | 83.82% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.29% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.68% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.47% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.38% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.36% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.53% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.30% | 91.24% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.94% | 96.90% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.90% | 96.43% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.82% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.21% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101109 |
| LOTUS | LTS0138221 |
| wikiData | Q103818292 |