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 | 54ccfc24-5021-46a1-8de2-f777a7166bc3 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanols |
| IUPAC Name | 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/C25H32O5/c1-13-15-12-29-22(27)19(15)21(28-6)14-11-17-24(4)9-8-18(26)23(2,3)16(24)7-10-25(17,5)30-20(13)14/h16-17H,7-12H2,1-6H3 |
| InChI Key | JCUWKPURUZEBFJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O5 |
| Molecular Weight | 412.50 g/mol |
| Exact Mass | 412.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.79 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 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/2023/11/30c2b0a0-8615-11ee-b7e8-0109f6896984.jpg "2D Structure of 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 | + | 0.9853 | 98.53% |
| Caco-2 | + | 0.5617 | 56.17% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8506 | 85.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9151 | 91.51% |
| OATP1B3 inhibitior | + | 0.9736 | 97.36% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9359 | 93.59% |
| P-glycoprotein inhibitior | + | 0.6491 | 64.91% |
| P-glycoprotein substrate | - | 0.7324 | 73.24% |
| CYP3A4 substrate | + | 0.6602 | 66.02% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8466 | 84.66% |
| CYP3A4 inhibition | - | 0.6084 | 60.84% |
| CYP2C9 inhibition | - | 0.6693 | 66.93% |
| CYP2C19 inhibition | - | 0.6276 | 62.76% |
| CYP2D6 inhibition | - | 0.8845 | 88.45% |
| CYP1A2 inhibition | - | 0.6420 | 64.20% |
| CYP2C8 inhibition | + | 0.5264 | 52.64% |
| CYP inhibitory promiscuity | - | 0.8600 | 86.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6214 | 62.14% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.6279 | 62.79% |
| Skin irritation | - | 0.8262 | 82.62% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3757 | 37.57% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5678 | 56.78% |
| skin sensitisation | - | 0.8726 | 87.26% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.4401 | 44.01% |
| Estrogen receptor binding | + | 0.8456 | 84.56% |
| Androgen receptor binding | + | 0.6379 | 63.79% |
| Thyroid receptor binding | + | 0.6611 | 66.11% |
| Glucocorticoid receptor binding | + | 0.8458 | 84.58% |
| Aromatase binding | + | 0.7403 | 74.03% |
| PPAR gamma | + | 0.7641 | 76.41% |
| Honey bee toxicity | - | 0.7888 | 78.88% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9912 | 99.12% |
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 | 95.50% | 91.11% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 94.91% | 92.98% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.23% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.00% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.96% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.29% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.35% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.35% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.56% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.50% | 97.14% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.53% | 85.30% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.34% | 92.62% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.14% | 82.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.35% | 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 | 13942822 |
| LOTUS | LTS0239846 |
| wikiData | Q105125143 |