19-Hydroxy-10-methoxy-1,4,14,18,18-pentamethyl-2,7-dioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,9-triene-8,17-dione
| Internal ID | ca85e8ba-a53d-4476-bfda-29dc89325702 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanols |
| IUPAC Name | 19-hydroxy-10-methoxy-1,4,14,18,18-pentamethyl-2,7-dioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,9-triene-8,17-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H32O6/c1-13-15-12-30-21(27)18(15)20(29-6)14-11-16-23(4)8-7-17(26)22(2,3)25(23,28)10-9-24(16,5)31-19(13)14/h16,28H,7-12H2,1-6H3 |
| InChI Key | XTSSAALSNSPVIH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O6 |
| Molecular Weight | 428.50 g/mol |
| Exact Mass | 428.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.90 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 19-Hydroxy-10-methoxy-1,4,14,18,18-pentamethyl-2,7-dioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,9-triene-8,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/04abb520-7f9b-11ee-b317-eb52d42c9014.jpg "2D Structure of 19-Hydroxy-10-methoxy-1,4,14,18,18-pentamethyl-2,7-dioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,9-triene-8,17-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9823 | 98.23% |
| Caco-2 | + | 0.5904 | 59.04% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8580 | 85.80% |
| OATP2B1 inhibitior | - | 0.8654 | 86.54% |
| OATP1B1 inhibitior | + | 0.9090 | 90.90% |
| OATP1B3 inhibitior | + | 0.8580 | 85.80% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7114 | 71.14% |
| BSEP inhibitior | + | 0.9099 | 90.99% |
| P-glycoprotein inhibitior | - | 0.4518 | 45.18% |
| P-glycoprotein substrate | - | 0.7094 | 70.94% |
| CYP3A4 substrate | + | 0.6837 | 68.37% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8571 | 85.71% |
| CYP3A4 inhibition | - | 0.5816 | 58.16% |
| CYP2C9 inhibition | - | 0.6675 | 66.75% |
| CYP2C19 inhibition | - | 0.7764 | 77.64% |
| CYP2D6 inhibition | - | 0.9274 | 92.74% |
| CYP1A2 inhibition | - | 0.5946 | 59.46% |
| CYP2C8 inhibition | + | 0.4829 | 48.29% |
| CYP inhibitory promiscuity | - | 0.9446 | 94.46% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5813 | 58.13% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.6535 | 65.35% |
| Skin irritation | - | 0.7803 | 78.03% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3918 | 39.18% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5627 | 56.27% |
| skin sensitisation | - | 0.9012 | 90.12% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.5530 | 55.30% |
| Acute Oral Toxicity (c) | I | 0.3369 | 33.69% |
| Estrogen receptor binding | + | 0.7902 | 79.02% |
| Androgen receptor binding | + | 0.7065 | 70.65% |
| Thyroid receptor binding | + | 0.6684 | 66.84% |
| Glucocorticoid receptor binding | + | 0.7972 | 79.72% |
| Aromatase binding | + | 0.8138 | 81.38% |
| PPAR gamma | + | 0.6874 | 68.74% |
| Honey bee toxicity | - | 0.7813 | 78.13% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9848 | 98.48% |
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 | 96.52% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.66% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.99% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.13% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.90% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.87% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.58% | 98.95% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 87.99% | 92.98% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.08% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.81% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.19% | 94.45% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.12% | 82.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.94% | 82.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.70% | 92.62% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 82.40% | 98.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.13% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.33% | 97.14% |
| CHEMBL2083 | P15090 | Fatty acid binding protein adipocyte | 80.42% | 95.71% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.37% | 96.39% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.33% | 96.77% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.05% | 92.94% |
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 | 74095080 |
| LOTUS | LTS0032475 |
| wikiData | Q105341900 |