[(1S,13R,14S,17S,19R)-10-hydroxy-5,7-dimethoxy-1,14,18,18-tetramethyl-2,6-dioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3,8,10-trien-17-yl] acetate
| Internal ID | 2a19719d-6521-49b8-bd24-830ed26b0b9c |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanols |
| IUPAC Name | [(1S,13R,14S,17S,19R)-10-hydroxy-5,7-dimethoxy-1,14,18,18-tetramethyl-2,6-dioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3,8,10-trien-17-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H38O7/c1-14(28)32-20-9-10-26(4)18(25(20,2)3)8-11-27(5)19(26)13-15-17(29)12-16-21(22(15)34-27)24(31-7)33-23(16)30-6/h12,18-20,23-24,29H,8-11,13H2,1-7H3/t18-,19+,20-,23?,24?,26-,27-/m0/s1 |
| InChI Key | QWMFMXXBQRMPTO-KAPPIMGASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H38O7 |
| Molecular Weight | 474.60 g/mol |
| Exact Mass | 474.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 83.50 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 5.19 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| SCHEMBL14193152 |
| BDBM50071242 |
| Acetic acid (6aR,6bS,9S,10aR,12aS)-5-hydroxy-1,3-dimethoxy-6b,10,10,12a-tetramethyl-3,6,6a,6b,7,8,9,10,10a,11,12,12a-dodecahydro-1H-2,13-dioxa-benzo[a]cyclopenta[h]anthracen-9-yl ester |
![2D Structure of [(1S,13R,14S,17S,19R)-10-hydroxy-5,7-dimethoxy-1,14,18,18-tetramethyl-2,6-dioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3,8,10-trien-17-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/48653d40-86cc-11ee-acc2-d3c2fa392d4b.jpg "2D Structure of [(1S,13R,14S,17S,19R)-10-hydroxy-5,7-dimethoxy-1,14,18,18-tetramethyl-2,6-dioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3,8,10-trien-17-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | - | 0.5596 | 55.96% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8433 | 84.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8065 | 80.65% |
| OATP1B3 inhibitior | + | 0.8543 | 85.43% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8165 | 81.65% |
| P-glycoprotein inhibitior | + | 0.6853 | 68.53% |
| P-glycoprotein substrate | - | 0.5823 | 58.23% |
| CYP3A4 substrate | + | 0.7085 | 70.85% |
| CYP2C9 substrate | - | 0.5858 | 58.58% |
| CYP2D6 substrate | - | 0.8000 | 80.00% |
| CYP3A4 inhibition | - | 0.6560 | 65.60% |
| CYP2C9 inhibition | - | 0.7527 | 75.27% |
| CYP2C19 inhibition | - | 0.7618 | 76.18% |
| CYP2D6 inhibition | - | 0.9027 | 90.27% |
| CYP1A2 inhibition | - | 0.6151 | 61.51% |
| CYP2C8 inhibition | + | 0.6708 | 67.08% |
| CYP inhibitory promiscuity | - | 0.9349 | 93.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5890 | 58.90% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9021 | 90.21% |
| Skin irritation | - | 0.7451 | 74.51% |
| Skin corrosion | - | 0.9340 | 93.40% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5319 | 53.19% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5959 | 59.59% |
| skin sensitisation | - | 0.8833 | 88.33% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6356 | 63.56% |
| Acute Oral Toxicity (c) | III | 0.3362 | 33.62% |
| Estrogen receptor binding | + | 0.8139 | 81.39% |
| Androgen receptor binding | + | 0.7572 | 75.72% |
| Thyroid receptor binding | + | 0.6346 | 63.46% |
| Glucocorticoid receptor binding | + | 0.8496 | 84.96% |
| Aromatase binding | + | 0.7936 | 79.36% |
| PPAR gamma | + | 0.7167 | 71.67% |
| Honey bee toxicity | - | 0.7418 | 74.18% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5545 | 55.45% |
| Fish aquatic toxicity | + | 0.9862 | 98.62% |
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 | 99.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.08% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.63% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.41% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.52% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.97% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.73% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.35% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.10% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.06% | 91.19% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.73% | 95.62% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.49% | 83.82% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.10% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.39% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.15% | 97.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.42% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9891061 |
| LOTUS | LTS0113051 |
| wikiData | Q105229270 |