2-[(3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-10-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 4073ff35-bd2b-48b4-90b6-04809f6d1824 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-[(3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-10-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1(CCC(C2(C1CCC3(C2CCC(O3)(C)C=C)C)C)OC4C(C(C(C(O4)CO)O)O)O)C |
| SMILES (Isomeric) | CC1(CCC(C2(C1CCC3(C2CCC(O3)(C)C=C)C)C)OC4C(C(C(C(O4)CO)O)O)O)C |
| InChI | InChI=1S/C26H44O7/c1-7-24(4)12-8-17-25(5,33-24)13-9-16-23(2,3)11-10-18(26(16,17)6)32-22-21(30)20(29)19(28)15(14-27)31-22/h7,15-22,27-30H,1,8-14H2,2-6H3 |
| InChI Key | IQPDQUKPQATWOQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H44O7 |
| Molecular Weight | 468.60 g/mol |
| Exact Mass | 468.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.54 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-[(3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-10-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/d5b2b0f0-80ef-11ee-a82f-9589e9e221cc.jpg "2D Structure of 2-[(3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-10-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4599 | 45.99% |
| Caco-2 | - | 0.7768 | 77.68% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7401 | 74.01% |
| OATP2B1 inhibitior | - | 0.7199 | 71.99% |
| OATP1B1 inhibitior | + | 0.8901 | 89.01% |
| OATP1B3 inhibitior | - | 0.2246 | 22.46% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.5531 | 55.31% |
| P-glycoprotein inhibitior | - | 0.5729 | 57.29% |
| P-glycoprotein substrate | - | 0.8875 | 88.75% |
| CYP3A4 substrate | + | 0.6648 | 66.48% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.8331 | 83.31% |
| CYP3A4 inhibition | - | 0.8650 | 86.50% |
| CYP2C9 inhibition | - | 0.8554 | 85.54% |
| CYP2C19 inhibition | - | 0.8505 | 85.05% |
| CYP2D6 inhibition | - | 0.9538 | 95.38% |
| CYP1A2 inhibition | - | 0.8527 | 85.27% |
| CYP2C8 inhibition | + | 0.4924 | 49.24% |
| CYP inhibitory promiscuity | - | 0.9385 | 93.85% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7167 | 71.67% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9512 | 95.12% |
| Skin irritation | - | 0.6881 | 68.81% |
| Skin corrosion | - | 0.9502 | 95.02% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4080 | 40.80% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.8104 | 81.04% |
| skin sensitisation | - | 0.9118 | 91.18% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.4532 | 45.32% |
| Acute Oral Toxicity (c) | III | 0.6379 | 63.79% |
| Estrogen receptor binding | + | 0.6873 | 68.73% |
| Androgen receptor binding | + | 0.5888 | 58.88% |
| Thyroid receptor binding | + | 0.6444 | 64.44% |
| Glucocorticoid receptor binding | + | 0.6748 | 67.48% |
| Aromatase binding | + | 0.7425 | 74.25% |
| PPAR gamma | + | 0.6762 | 67.62% |
| Honey bee toxicity | - | 0.6843 | 68.43% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9650 | 96.50% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.83% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.33% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.65% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.95% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.51% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.61% | 92.94% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 87.60% | 97.34% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.34% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.20% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.35% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.62% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.89% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.28% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.85% | 89.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.64% | 82.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.34% | 92.88% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.66% | 91.03% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.48% | 99.43% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.25% | 95.83% |
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 | 163074499 |
| LOTUS | LTS0019824 |
| wikiData | Q104169017 |