Dehydroarmillylorsellinate
| Internal ID | 9c608127-e9d0-4ab6-a3f4-488217fa04b9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins > Melleolides and analogues |
| IUPAC Name | [(2R,4S,4aR,7aS,7bR)-3-formyl-4-hydroxy-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H28O6/c1-11-5-12(25)6-16(26)18(11)21(28)29-17-9-23(4)15-8-22(2,3)7-13(15)20(27)14(10-24)19(17)23/h5-6,10,13,15,17,20,25-27H,7-9H2,1-4H3/t13-,15+,17-,20+,23-/m1/s1 |
| InChI Key | ZXLVDZRNPKMJND-NJORCMFTSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C23H28O6 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.26 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| ((2R,4S,4aR,7aS,7bR)-3-formyl-4-hydroxy-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta(e)inden-2-yl) 2,4-dihydroxy-6-methylbenzoate |
| (2R,4S,4AR,7as,7BR)-3-formyl-4-hydroxy-6,6,7b-trimethyl-1H,2H,4H,4ah,5H,6H,7H,7ah,7BH-cyclobuta(e)inden-2-yl 2,4-dihydroxy-6-methylbenzoic acid |
| (2R,4S,4AR,7as,7BR)-3-formyl-4-hydroxy-6,6,7b-trimethyl-1H,2H,4H,4ah,5H,6H,7H,7ah,7BH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoic acid |
| [(2R,4S,4aR,7aS,7bR)-3-formyl-4-hydroxy-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate |
| RefChem:131462 |
| DEHYDROARMILLYLORSELLINic acid |
| CHEMBL1762770 |
| CHEBI:209977 |
| [(2R,4S,4aR,7aS,7bR)-3-ormyl-4-hydroxy-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.5189 | 51.89% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8422 | 84.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8949 | 89.49% |
| OATP1B3 inhibitior | - | 0.3510 | 35.10% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6529 | 65.29% |
| P-glycoprotein inhibitior | - | 0.5627 | 56.27% |
| P-glycoprotein substrate | - | 0.7014 | 70.14% |
| CYP3A4 substrate | + | 0.6474 | 64.74% |
| CYP2C9 substrate | - | 0.6005 | 60.05% |
| CYP2D6 substrate | - | 0.8581 | 85.81% |
| CYP3A4 inhibition | - | 0.7570 | 75.70% |
| CYP2C9 inhibition | - | 0.5598 | 55.98% |
| CYP2C19 inhibition | - | 0.6353 | 63.53% |
| CYP2D6 inhibition | - | 0.9197 | 91.97% |
| CYP1A2 inhibition | + | 0.6381 | 63.81% |
| CYP2C8 inhibition | + | 0.6576 | 65.76% |
| CYP inhibitory promiscuity | - | 0.6516 | 65.16% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5816 | 58.16% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.8934 | 89.34% |
| Skin irritation | - | 0.6289 | 62.89% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.5437 | 54.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6781 | 67.81% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7558 | 75.58% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5100 | 51.00% |
| Acute Oral Toxicity (c) | I | 0.3821 | 38.21% |
| Estrogen receptor binding | + | 0.8120 | 81.20% |
| Androgen receptor binding | + | 0.7337 | 73.37% |
| Thyroid receptor binding | + | 0.6196 | 61.96% |
| Glucocorticoid receptor binding | + | 0.7780 | 77.80% |
| Aromatase binding | + | 0.7172 | 71.72% |
| PPAR gamma | + | 0.5739 | 57.39% |
| Honey bee toxicity | - | 0.6921 | 69.21% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| 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 | 97.51% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.99% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.08% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.53% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.84% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.28% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.35% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.27% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.91% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.89% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.27% | 92.94% |
| CHEMBL3194 | P02766 | Transthyretin | 86.25% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.24% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.79% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.19% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.58% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.87% | 86.33% |
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 | 51351608 |
| LOTUS | LTS0160076 |
| wikiData | Q77519374 |