2-[3,5-Dihydroxy-2-(hydroxymethyl)-6-[[2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricos-15-en-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 623037a8-1939-4142-b24e-1951ac3a6778 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | 2-[3,5-dihydroxy-2-(hydroxymethyl)-6-[[2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricos-15-en-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H66O13/c1-20(2)14-22-17-50-42-18-41(19-51-42)23(29(42)21(22)3)8-9-27-39(6)12-11-28(38(4,5)26(39)10-13-40(27,41)7)54-37-34(49)35(31(46)25(16-44)53-37)55-36-33(48)32(47)30(45)24(15-43)52-36/h14,22-28,30-37,43-49H,8-13,15-19H2,1-7H3 |
| InChI Key | FFMPHFWEPCKMLS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H66O13 |
| Molecular Weight | 779.00 g/mol |
| Exact Mass | 778.45034216 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.31 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2-[3,5-Dihydroxy-2-(hydroxymethyl)-6-[[2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricos-15-en-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/87a42480-83c3-11ee-8ba5-878968128553.jpg "2D Structure of 2-[3,5-Dihydroxy-2-(hydroxymethyl)-6-[[2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricos-15-en-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7607 | 76.07% |
| Caco-2 | - | 0.8807 | 88.07% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8192 | 81.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8110 | 81.10% |
| OATP1B3 inhibitior | + | 0.7875 | 78.75% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.6718 | 67.18% |
| P-glycoprotein inhibitior | + | 0.7597 | 75.97% |
| P-glycoprotein substrate | - | 0.5973 | 59.73% |
| CYP3A4 substrate | + | 0.7171 | 71.71% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.8216 | 82.16% |
| CYP3A4 inhibition | - | 0.9418 | 94.18% |
| CYP2C9 inhibition | - | 0.8597 | 85.97% |
| CYP2C19 inhibition | - | 0.8973 | 89.73% |
| CYP2D6 inhibition | - | 0.9280 | 92.80% |
| CYP1A2 inhibition | - | 0.8805 | 88.05% |
| CYP2C8 inhibition | + | 0.6819 | 68.19% |
| CYP inhibitory promiscuity | - | 0.8680 | 86.80% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5300 | 53.00% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9111 | 91.11% |
| Skin irritation | - | 0.6155 | 61.55% |
| Skin corrosion | - | 0.9420 | 94.20% |
| Ames mutagenesis | - | 0.7070 | 70.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7887 | 78.87% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.8382 | 83.82% |
| skin sensitisation | - | 0.9030 | 90.30% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8031 | 80.31% |
| Acute Oral Toxicity (c) | III | 0.6484 | 64.84% |
| Estrogen receptor binding | + | 0.7391 | 73.91% |
| Androgen receptor binding | + | 0.7692 | 76.92% |
| Thyroid receptor binding | - | 0.5861 | 58.61% |
| Glucocorticoid receptor binding | + | 0.6239 | 62.39% |
| Aromatase binding | + | 0.6451 | 64.51% |
| PPAR gamma | + | 0.7269 | 72.69% |
| Honey bee toxicity | - | 0.5796 | 57.96% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9583 | 95.83% |
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 | 95.92% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.25% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.60% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.90% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.55% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.45% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.26% | 97.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.73% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.09% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.17% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.08% | 95.56% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 84.65% | 99.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.56% | 94.75% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.51% | 91.24% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.13% | 92.97% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.80% | 85.49% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.79% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.74% | 89.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.41% | 97.47% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.86% | 95.93% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.69% | 92.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.27% | 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 | 73310398 |
| LOTUS | LTS0177946 |
| wikiData | Q104994567 |