[(2R,2aS,4aS,7R,7aR,7bR)-2,2a,7-trihydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-3-yl]methyl 2,4-dihydroxy-6-methylbenzoate
| Internal ID | ee7d9527-1677-4e7b-87da-74cd83a44773 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins |
| IUPAC Name | [(2R,2aS,4aS,7R,7aR,7bR)-2,2a,7-trihydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-3-yl]methyl 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | CC1=CC(=CC(=C1C(=O)OCC2=CC3CC(C(C3C4(C2(C(C4)O)O)C)O)(C)C)O)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C(=O)OCC2=C[C@@H]3CC([C@@H]([C@H]3[C@@]4([C@]2([C@@H](C4)O)O)C)O)(C)C)O)O |
| InChI | InChI=1S/C23H30O7/c1-11-5-14(24)7-15(25)17(11)20(28)30-10-13-6-12-8-21(2,3)19(27)18(12)22(4)9-16(26)23(13,22)29/h5-7,12,16,18-19,24-27,29H,8-10H2,1-4H3/t12-,16-,18+,19-,22-,23+/m1/s1 |
| InChI Key | OEBGQVIRXPDBGY-SDEDHOBLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30O7 |
| Molecular Weight | 418.50 g/mol |
| Exact Mass | 418.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.03 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(2R,2aS,4aS,7R,7aR,7bR)-2,2a,7-trihydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-3-yl]methyl 2,4-dihydroxy-6-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/b767a6a0-856d-11ee-8b00-df19fdcf5d92.jpg "2D Structure of [(2R,2aS,4aS,7R,7aR,7bR)-2,2a,7-trihydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-3-yl]methyl 2,4-dihydroxy-6-methylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9810 | 98.10% |
| Caco-2 | - | 0.5437 | 54.37% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7858 | 78.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9082 | 90.82% |
| OATP1B3 inhibitior | + | 0.8844 | 88.44% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8697 | 86.97% |
| P-glycoprotein inhibitior | - | 0.6554 | 65.54% |
| P-glycoprotein substrate | - | 0.6771 | 67.71% |
| CYP3A4 substrate | + | 0.6619 | 66.19% |
| CYP2C9 substrate | - | 0.6022 | 60.22% |
| CYP2D6 substrate | - | 0.8570 | 85.70% |
| CYP3A4 inhibition | - | 0.8788 | 87.88% |
| CYP2C9 inhibition | - | 0.5818 | 58.18% |
| CYP2C19 inhibition | - | 0.5844 | 58.44% |
| CYP2D6 inhibition | - | 0.8726 | 87.26% |
| CYP1A2 inhibition | + | 0.6668 | 66.68% |
| CYP2C8 inhibition | + | 0.6931 | 69.31% |
| CYP inhibitory promiscuity | - | 0.6987 | 69.87% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5939 | 59.39% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.8684 | 86.84% |
| Skin irritation | - | 0.7182 | 71.82% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3635 | 36.35% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7212 | 72.12% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7735 | 77.35% |
| Acute Oral Toxicity (c) | III | 0.4939 | 49.39% |
| Estrogen receptor binding | + | 0.8533 | 85.33% |
| Androgen receptor binding | + | 0.7344 | 73.44% |
| Thyroid receptor binding | + | 0.6826 | 68.26% |
| Glucocorticoid receptor binding | + | 0.8440 | 84.40% |
| Aromatase binding | + | 0.8149 | 81.49% |
| PPAR gamma | + | 0.6158 | 61.58% |
| Honey bee toxicity | - | 0.7864 | 78.64% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
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 | 98.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.30% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.18% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.21% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.19% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.44% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.12% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.73% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.84% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.92% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.10% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.83% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.87% | 94.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.68% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.32% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.71% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.53% | 92.94% |
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 | 163029499 |
| LOTUS | LTS0216912 |
| wikiData | Q105190163 |