4,8-Dimethyl-10-methylidene-9-[3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
| Internal ID | 6a5714cd-763e-4df1-863e-6e7a40ca5ced |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | 4,8-dimethyl-10-methylidene-9-[3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one |
| SMILES (Canonical) | CC(CCC1C(=C)CC2C3C1(CCCC3(C(=O)O2)C)C)CCOC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | CC(CCC1C(=C)CC2C3C1(CCCC3(C(=O)O2)C)C)CCOC4C(C(C(C(O4)CO)O)O)O |
| InChI | InChI=1S/C26H42O8/c1-14(8-11-32-23-21(30)20(29)19(28)18(13-27)33-23)6-7-16-15(2)12-17-22-25(16,3)9-5-10-26(22,4)24(31)34-17/h14,16-23,27-30H,2,5-13H2,1,3-4H3 |
| InChI Key | VWBQIJYMFNTYQK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H42O8 |
| Molecular Weight | 482.60 g/mol |
| Exact Mass | 482.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 1.92 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 4,8-Dimethyl-10-methylidene-9-[3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/9f48db60-8208-11ee-a2f1-a5031acb56b6.jpg "2D Structure of 4,8-Dimethyl-10-methylidene-9-[3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7106 | 71.06% |
| Caco-2 | - | 0.8004 | 80.04% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7866 | 78.66% |
| OATP2B1 inhibitior | - | 0.7143 | 71.43% |
| OATP1B1 inhibitior | + | 0.8281 | 82.81% |
| OATP1B3 inhibitior | + | 0.8724 | 87.24% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8714 | 87.14% |
| P-glycoprotein inhibitior | - | 0.5468 | 54.68% |
| P-glycoprotein substrate | - | 0.6671 | 66.71% |
| CYP3A4 substrate | + | 0.6755 | 67.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8640 | 86.40% |
| CYP3A4 inhibition | - | 0.9292 | 92.92% |
| CYP2C9 inhibition | - | 0.9013 | 90.13% |
| CYP2C19 inhibition | - | 0.8916 | 89.16% |
| CYP2D6 inhibition | - | 0.9397 | 93.97% |
| CYP1A2 inhibition | - | 0.8778 | 87.78% |
| CYP2C8 inhibition | - | 0.6482 | 64.82% |
| CYP inhibitory promiscuity | - | 0.9033 | 90.33% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6228 | 62.28% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9548 | 95.48% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3906 | 39.06% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6948 | 69.48% |
| skin sensitisation | - | 0.9114 | 91.14% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.6163 | 61.63% |
| Acute Oral Toxicity (c) | I | 0.5184 | 51.84% |
| Estrogen receptor binding | + | 0.5894 | 58.94% |
| Androgen receptor binding | + | 0.6531 | 65.31% |
| Thyroid receptor binding | + | 0.5392 | 53.92% |
| Glucocorticoid receptor binding | + | 0.6175 | 61.75% |
| Aromatase binding | + | 0.5950 | 59.50% |
| PPAR gamma | - | 0.5108 | 51.08% |
| Honey bee toxicity | - | 0.7398 | 73.98% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6850 | 68.50% |
| Fish aquatic toxicity | + | 0.9776 | 97.76% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.09% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.96% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.57% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.37% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.27% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.95% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.58% | 96.21% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 87.64% | 99.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.29% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.09% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.91% | 94.73% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.30% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.33% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.02% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.97% | 90.71% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.53% | 89.05% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.32% | 92.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.40% | 96.47% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.36% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.15% | 99.23% |
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 | 73086863 |
| LOTUS | LTS0215299 |
| wikiData | Q105297983 |