[3,4,5-Trihydroxy-6-[(8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl)oxy]oxan-2-yl]methyl acetate
| Internal ID | d8261b86-fde4-4d84-a564-5299e10b9e69 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | [3,4,5-trihydroxy-6-[(8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl)oxy]oxan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H32O10/c1-9-5-14(32-22-19(27)18(26)17(25)16(33-22)8-30-11(3)24)20(28)23(4)7-15-12(6-13(9)23)10(2)21(29)31-15/h12-20,22,25-28H,1-2,5-8H2,3-4H3 |
| InChI Key | CMLLFFQDBYXUFG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O10 |
| Molecular Weight | 468.50 g/mol |
| Exact Mass | 468.19954721 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | -0.42 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-[(8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl)oxy]oxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ef3c5650-8575-11ee-9656-43a7725e9c6b.jpg "2D Structure of [3,4,5-Trihydroxy-6-[(8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl)oxy]oxan-2-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8249 | 82.49% |
| Caco-2 | - | 0.8316 | 83.16% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8154 | 81.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8408 | 84.08% |
| OATP1B3 inhibitior | + | 0.9355 | 93.55% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6870 | 68.70% |
| P-glycoprotein inhibitior | - | 0.6555 | 65.55% |
| P-glycoprotein substrate | - | 0.7553 | 75.53% |
| CYP3A4 substrate | + | 0.6748 | 67.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8984 | 89.84% |
| CYP3A4 inhibition | - | 0.8172 | 81.72% |
| CYP2C9 inhibition | - | 0.8897 | 88.97% |
| CYP2C19 inhibition | - | 0.9013 | 90.13% |
| CYP2D6 inhibition | - | 0.9444 | 94.44% |
| CYP1A2 inhibition | - | 0.8912 | 89.12% |
| CYP2C8 inhibition | - | 0.6172 | 61.72% |
| CYP inhibitory promiscuity | - | 0.8645 | 86.45% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6443 | 64.43% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9421 | 94.21% |
| Skin irritation | - | 0.5479 | 54.79% |
| Skin corrosion | - | 0.9344 | 93.44% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8669 | 86.69% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5363 | 53.63% |
| Acute Oral Toxicity (c) | I | 0.4642 | 46.42% |
| Estrogen receptor binding | + | 0.7851 | 78.51% |
| Androgen receptor binding | + | 0.6428 | 64.28% |
| Thyroid receptor binding | - | 0.5207 | 52.07% |
| Glucocorticoid receptor binding | + | 0.7105 | 71.05% |
| Aromatase binding | + | 0.6240 | 62.40% |
| PPAR gamma | + | 0.6010 | 60.10% |
| Honey bee toxicity | - | 0.7008 | 70.08% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.38% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.38% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.06% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.76% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.67% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.30% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.23% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.84% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.39% | 92.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.56% | 95.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.19% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.53% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.81% | 97.79% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.47% | 95.93% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.29% | 98.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.28% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.19% | 95.56% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 80.09% | 97.78% |
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 | 163084173 |
| LOTUS | LTS0240712 |
| wikiData | Q104964831 |