2-[[9-Hydroxy-14-methoxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(methoxymethyl)oxane-3,4,5-triol
| Internal ID | 8eb2f7e2-8258-479b-bf3d-a50ec03645b6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | 2-[[9-hydroxy-14-methoxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(methoxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48O9/c1-15(2)17-8-10-28(4)12-19-18(9-11-29(19,36-7)14-35-6)16(3)22(30)26(21(17)28)38-27-25(33)24(32)23(31)20(37-27)13-34-5/h12,15-16,18,20,22-27,30-33H,8-11,13-14H2,1-7H3 |
| InChI Key | ULJZFXCFIJSTRL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O9 |
| Molecular Weight | 540.70 g/mol |
| Exact Mass | 540.32983310 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 1.96 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-[[9-Hydroxy-14-methoxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(methoxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/78f8a420-8600-11ee-adeb-57bf9fd77d40.jpg "2D Structure of 2-[[9-Hydroxy-14-methoxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(methoxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7961 | 79.61% |
| Caco-2 | - | 0.7516 | 75.16% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7652 | 76.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8464 | 84.64% |
| OATP1B3 inhibitior | + | 0.8808 | 88.08% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6426 | 64.26% |
| P-glycoprotein inhibitior | - | 0.4548 | 45.48% |
| P-glycoprotein substrate | - | 0.5195 | 51.95% |
| CYP3A4 substrate | + | 0.6884 | 68.84% |
| CYP2C9 substrate | - | 0.8041 | 80.41% |
| CYP2D6 substrate | - | 0.8262 | 82.62% |
| CYP3A4 inhibition | - | 0.9401 | 94.01% |
| CYP2C9 inhibition | - | 0.7952 | 79.52% |
| CYP2C19 inhibition | - | 0.8151 | 81.51% |
| CYP2D6 inhibition | - | 0.9309 | 93.09% |
| CYP1A2 inhibition | - | 0.7964 | 79.64% |
| CYP2C8 inhibition | + | 0.5917 | 59.17% |
| CYP inhibitory promiscuity | - | 0.9412 | 94.12% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6399 | 63.99% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9291 | 92.91% |
| Skin irritation | - | 0.7024 | 70.24% |
| Skin corrosion | - | 0.9445 | 94.45% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4605 | 46.05% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6726 | 67.26% |
| skin sensitisation | - | 0.8421 | 84.21% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.9015 | 90.15% |
| Acute Oral Toxicity (c) | III | 0.5280 | 52.80% |
| Estrogen receptor binding | + | 0.6604 | 66.04% |
| Androgen receptor binding | + | 0.6338 | 63.38% |
| Thyroid receptor binding | - | 0.4950 | 49.50% |
| Glucocorticoid receptor binding | + | 0.6872 | 68.72% |
| Aromatase binding | + | 0.7592 | 75.92% |
| PPAR gamma | + | 0.5534 | 55.34% |
| Honey bee toxicity | - | 0.7903 | 79.03% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8861 | 88.61% |
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 | 99.01% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.39% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.38% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.07% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.99% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.42% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.23% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.90% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.70% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.11% | 93.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.95% | 94.75% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.31% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.29% | 100.00% |
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 | 162814382 |
| LOTUS | LTS0151673 |
| wikiData | Q105275175 |