(2,2a,4a,7-tetrahydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-3-yl)methyl 2-hydroxy-4-methoxy-6-methylbenzoate
| Internal ID | f5d24905-5f46-4d9c-892b-a9600fe80ddc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins |
| IUPAC Name | (2,2a,4a,7-tetrahydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-3-yl)methyl 2-hydroxy-4-methoxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O8/c1-12-6-14(31-5)7-15(25)17(12)20(28)32-10-13-8-23(29)11-21(2,3)19(27)18(23)22(4)9-16(26)24(13,22)30/h6-8,16,18-19,25-27,29-30H,9-11H2,1-5H3 |
| InChI Key | VLEMRNJNGITGCB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O8 |
| Molecular Weight | 448.50 g/mol |
| Exact Mass | 448.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.45 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2,2a,4a,7-tetrahydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-3-yl)methyl 2-hydroxy-4-methoxy-6-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/32387a40-858f-11ee-8105-2f5b0622759a.jpg "2D Structure of (2,2a,4a,7-tetrahydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-3-yl)methyl 2-hydroxy-4-methoxy-6-methylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9791 | 97.91% |
| Caco-2 | - | 0.6370 | 63.70% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7508 | 75.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9183 | 91.83% |
| OATP1B3 inhibitior | + | 0.8850 | 88.50% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8766 | 87.66% |
| P-glycoprotein inhibitior | - | 0.5140 | 51.40% |
| P-glycoprotein substrate | - | 0.5378 | 53.78% |
| CYP3A4 substrate | + | 0.6516 | 65.16% |
| CYP2C9 substrate | + | 0.5962 | 59.62% |
| CYP2D6 substrate | - | 0.8428 | 84.28% |
| CYP3A4 inhibition | - | 0.8296 | 82.96% |
| CYP2C9 inhibition | - | 0.5724 | 57.24% |
| CYP2C19 inhibition | - | 0.5855 | 58.55% |
| CYP2D6 inhibition | - | 0.8702 | 87.02% |
| CYP1A2 inhibition | + | 0.6539 | 65.39% |
| CYP2C8 inhibition | + | 0.7443 | 74.43% |
| CYP inhibitory promiscuity | - | 0.7424 | 74.24% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6090 | 60.90% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.8911 | 89.11% |
| Skin irritation | - | 0.7387 | 73.87% |
| Skin corrosion | - | 0.9409 | 94.09% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3687 | 36.87% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6080 | 60.80% |
| skin sensitisation | - | 0.7499 | 74.99% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8902 | 89.02% |
| Acute Oral Toxicity (c) | III | 0.4734 | 47.34% |
| Estrogen receptor binding | + | 0.8440 | 84.40% |
| Androgen receptor binding | + | 0.7527 | 75.27% |
| Thyroid receptor binding | + | 0.6743 | 67.43% |
| Glucocorticoid receptor binding | + | 0.6800 | 68.00% |
| Aromatase binding | + | 0.7798 | 77.98% |
| PPAR gamma | + | 0.6552 | 65.52% |
| Honey bee toxicity | - | 0.8334 | 83.34% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9928 | 99.28% |
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 | 98.66% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.65% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 96.02% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.95% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.47% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.86% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.38% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.04% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.03% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.70% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.47% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.86% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.37% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.35% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.82% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.54% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.40% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.38% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.59% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.58% | 95.89% |
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 | 162843197 |
| LOTUS | LTS0264895 |
| wikiData | Q105288331 |