[2a-Hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate
| Internal ID | 63530fd3-b0fa-471f-b4c1-da03c40871fd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins > Melleolides and analogues |
| IUPAC Name | [2a-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H30O6/c1-12-5-15(25)7-17(26)19(12)20(27)29-18-10-22(4)16-9-21(2,3)8-13(16)6-14(11-24)23(18,22)28/h5-7,13,16,18,24-26,28H,8-11H2,1-4H3 |
| InChI Key | PAOHIYZPMWDBLO-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C23H30O6 |
| Molecular Weight | 402.50 g/mol |
| Exact Mass | 402.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.06 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [2a-Hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/5ded8280-867b-11ee-be59-c9e5167e9fb8.jpg "2D Structure of [2a-Hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.4929 | 49.29% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8201 | 82.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8950 | 89.50% |
| OATP1B3 inhibitior | + | 0.8184 | 81.84% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6502 | 65.02% |
| P-glycoprotein inhibitior | - | 0.6945 | 69.45% |
| P-glycoprotein substrate | - | 0.6629 | 66.29% |
| CYP3A4 substrate | + | 0.6620 | 66.20% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8695 | 86.95% |
| CYP3A4 inhibition | - | 0.7605 | 76.05% |
| CYP2C9 inhibition | - | 0.5542 | 55.42% |
| CYP2C19 inhibition | - | 0.6038 | 60.38% |
| CYP2D6 inhibition | - | 0.8943 | 89.43% |
| CYP1A2 inhibition | + | 0.6195 | 61.95% |
| CYP2C8 inhibition | + | 0.6632 | 66.32% |
| CYP inhibitory promiscuity | - | 0.5216 | 52.16% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6501 | 65.01% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.8929 | 89.29% |
| Skin irritation | - | 0.7035 | 70.35% |
| Skin corrosion | - | 0.9547 | 95.47% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4606 | 46.06% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8192 | 81.92% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5540 | 55.40% |
| Acute Oral Toxicity (c) | III | 0.5513 | 55.13% |
| Estrogen receptor binding | + | 0.8699 | 86.99% |
| Androgen receptor binding | + | 0.7167 | 71.67% |
| Thyroid receptor binding | + | 0.7644 | 76.44% |
| Glucocorticoid receptor binding | + | 0.8483 | 84.83% |
| Aromatase binding | + | 0.8335 | 83.35% |
| PPAR gamma | + | 0.6127 | 61.27% |
| Honey bee toxicity | - | 0.7985 | 79.85% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.92% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.91% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.66% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.14% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.38% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.83% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.06% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.40% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.19% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.93% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.05% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.70% | 97.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.75% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 14166118 |
| LOTUS | LTS0130697 |
| wikiData | Q104402381 |