(3-Formyl-2a,7-dimethoxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl) 2,4-dihydroxy-6-methylbenzoate
| Internal ID | c0b661c5-7747-4db1-aeaa-b91c350c6288 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins > Melleolides and analogues |
| IUPAC Name | (3-formyl-2a,7-dimethoxy-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/C25H32O7/c1-13-7-16(27)9-17(28)19(13)22(29)32-18-11-24(4)20-14(10-23(2,3)21(20)30-5)8-15(12-26)25(18,24)31-6/h7-9,12,14,18,20-21,27-28H,10-11H2,1-6H3 |
| InChI Key | UMRPVWLDFFOWGL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O7 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.54 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3-Formyl-2a,7-dimethoxy-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/2023/11/94b071e0-858c-11ee-903a-f1ca308ec5a6.jpg "2D Structure of (3-Formyl-2a,7-dimethoxy-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 | + | 0.9871 | 98.71% |
| Caco-2 | + | 0.4888 | 48.88% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7269 | 72.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8477 | 84.77% |
| OATP1B3 inhibitior | + | 0.8667 | 86.67% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9059 | 90.59% |
| P-glycoprotein inhibitior | + | 0.7751 | 77.51% |
| P-glycoprotein substrate | - | 0.6115 | 61.15% |
| CYP3A4 substrate | + | 0.6808 | 68.08% |
| CYP2C9 substrate | - | 0.5931 | 59.31% |
| CYP2D6 substrate | - | 0.8663 | 86.63% |
| CYP3A4 inhibition | - | 0.6717 | 67.17% |
| CYP2C9 inhibition | - | 0.5238 | 52.38% |
| CYP2C19 inhibition | - | 0.5657 | 56.57% |
| CYP2D6 inhibition | - | 0.8985 | 89.85% |
| CYP1A2 inhibition | + | 0.5187 | 51.87% |
| CYP2C8 inhibition | + | 0.7780 | 77.80% |
| CYP inhibitory promiscuity | - | 0.6748 | 67.48% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9643 | 96.43% |
| Carcinogenicity (trinary) | Non-required | 0.5036 | 50.36% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.8856 | 88.56% |
| Skin irritation | - | 0.7170 | 71.70% |
| Skin corrosion | - | 0.9426 | 94.26% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6653 | 66.53% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5186 | 51.86% |
| skin sensitisation | - | 0.6919 | 69.19% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5391 | 53.91% |
| Acute Oral Toxicity (c) | III | 0.3737 | 37.37% |
| Estrogen receptor binding | + | 0.8432 | 84.32% |
| Androgen receptor binding | + | 0.7244 | 72.44% |
| Thyroid receptor binding | + | 0.7730 | 77.30% |
| Glucocorticoid receptor binding | + | 0.8516 | 85.16% |
| Aromatase binding | + | 0.7813 | 78.13% |
| PPAR gamma | + | 0.7449 | 74.49% |
| Honey bee toxicity | - | 0.7520 | 75.20% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 | 98.05% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.14% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.69% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.72% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.10% | 94.45% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.75% | 97.36% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.74% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.29% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.13% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 86.84% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.58% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.20% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.06% | 95.50% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.25% | 82.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.92% | 89.00% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 83.73% | 98.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.00% | 98.95% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.67% | 95.64% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.69% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.53% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.11% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.60% | 93.03% |
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 | 85276455 |
| LOTUS | LTS0020134 |
| wikiData | Q105275705 |