7,8-dimethyl-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
| Internal ID | bce9aca3-d371-47ee-81d4-d023ca8d97fa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 7,8-dimethyl-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H36O10/c1-13-3-7-26-12-34-23(32)16(26)9-15(35-24-21(30)20(29)19(28)17(11-27)36-24)10-18(26)25(13,2)6-4-14-5-8-33-22(14)31/h5,9,13,15,17-21,24,27-30H,3-4,6-8,10-12H2,1-2H3 |
| InChI Key | ZVLAQNYZLIHKAE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H36O10 |
| Molecular Weight | 508.60 g/mol |
| Exact Mass | 508.23084734 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 0.36 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 7,8-dimethyl-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/057d3f40-8621-11ee-a91b-1d80638e6517.jpg "2D Structure of 7,8-dimethyl-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7624 | 76.24% |
| Caco-2 | - | 0.8260 | 82.60% |
| Blood Brain Barrier | - | 0.5911 | 59.11% |
| Human oral bioavailability | - | 0.8714 | 87.14% |
| Subcellular localzation | Mitochondria | 0.8891 | 88.91% |
| OATP2B1 inhibitior | - | 0.7187 | 71.87% |
| OATP1B1 inhibitior | + | 0.8489 | 84.89% |
| OATP1B3 inhibitior | + | 0.8950 | 89.50% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5521 | 55.21% |
| BSEP inhibitior | + | 0.7218 | 72.18% |
| P-glycoprotein inhibitior | - | 0.4681 | 46.81% |
| P-glycoprotein substrate | - | 0.6108 | 61.08% |
| CYP3A4 substrate | + | 0.7018 | 70.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8799 | 87.99% |
| CYP3A4 inhibition | - | 0.9118 | 91.18% |
| CYP2C9 inhibition | - | 0.9138 | 91.38% |
| CYP2C19 inhibition | - | 0.9325 | 93.25% |
| CYP2D6 inhibition | - | 0.9378 | 93.78% |
| CYP1A2 inhibition | - | 0.8798 | 87.98% |
| CYP2C8 inhibition | + | 0.5273 | 52.73% |
| CYP inhibitory promiscuity | - | 0.9165 | 91.65% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5325 | 53.25% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9418 | 94.18% |
| Skin irritation | - | 0.5403 | 54.03% |
| Skin corrosion | - | 0.9357 | 93.57% |
| Ames mutagenesis | - | 0.6824 | 68.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6527 | 65.27% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | - | 0.9273 | 92.73% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6453 | 64.53% |
| Acute Oral Toxicity (c) | III | 0.5138 | 51.38% |
| Estrogen receptor binding | + | 0.7671 | 76.71% |
| Androgen receptor binding | + | 0.6777 | 67.77% |
| Thyroid receptor binding | - | 0.6108 | 61.08% |
| Glucocorticoid receptor binding | + | 0.6741 | 67.41% |
| Aromatase binding | + | 0.7102 | 71.02% |
| PPAR gamma | + | 0.5505 | 55.05% |
| Honey bee toxicity | - | 0.6680 | 66.80% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9737 | 97.37% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.66% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.12% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.87% | 96.61% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 96.08% | 83.57% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.47% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.60% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.08% | 95.93% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.94% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.79% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.68% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.24% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.15% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.67% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.10% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.78% | 97.79% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.07% | 97.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.95% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.32% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.97% | 96.77% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.71% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.63% | 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 | 162887051 |
| LOTUS | LTS0000593 |
| wikiData | Q105384388 |