10-Hydroxy-1,14,18,18-tetramethyl-2,6-dioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3,8,10-triene-7,17-dione
| Internal ID | e8d67c43-8c67-4330-8db9-bb6131994381 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanols |
| IUPAC Name | 10-hydroxy-1,14,18,18-tetramethyl-2,6-dioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3,8,10-triene-7,17-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H28O5/c1-21(2)16-5-8-23(4)17(22(16,3)7-6-18(21)25)10-13-15(24)9-12-14(19(13)28-23)11-27-20(12)26/h9,16-17,24H,5-8,10-11H2,1-4H3 |
| InChI Key | YHFZNBXTQFHWGR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H28O5 |
| Molecular Weight | 384.50 g/mol |
| Exact Mass | 384.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.18 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 10-Hydroxy-1,14,18,18-tetramethyl-2,6-dioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3,8,10-triene-7,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/eb10e2c0-7fd2-11ee-8cd1-33ab61aeaf7a.jpg "2D Structure of 10-Hydroxy-1,14,18,18-tetramethyl-2,6-dioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3,8,10-triene-7,17-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | + | 0.6535 | 65.35% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.9034 | 90.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8772 | 87.72% |
| OATP1B3 inhibitior | + | 0.8510 | 85.10% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.5614 | 56.14% |
| BSEP inhibitior | + | 0.8707 | 87.07% |
| P-glycoprotein inhibitior | - | 0.4788 | 47.88% |
| P-glycoprotein substrate | - | 0.7016 | 70.16% |
| CYP3A4 substrate | + | 0.6362 | 63.62% |
| CYP2C9 substrate | - | 0.7980 | 79.80% |
| CYP2D6 substrate | - | 0.8342 | 83.42% |
| CYP3A4 inhibition | - | 0.7203 | 72.03% |
| CYP2C9 inhibition | - | 0.6867 | 68.67% |
| CYP2C19 inhibition | - | 0.8198 | 81.98% |
| CYP2D6 inhibition | - | 0.9386 | 93.86% |
| CYP1A2 inhibition | - | 0.6005 | 60.05% |
| CYP2C8 inhibition | + | 0.4791 | 47.91% |
| CYP inhibitory promiscuity | - | 0.9664 | 96.64% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6330 | 63.30% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.7847 | 78.47% |
| Skin irritation | - | 0.7726 | 77.26% |
| Skin corrosion | - | 0.9237 | 92.37% |
| Ames mutagenesis | - | 0.5744 | 57.44% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6920 | 69.20% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5072 | 50.72% |
| skin sensitisation | - | 0.8840 | 88.40% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5696 | 56.96% |
| Acute Oral Toxicity (c) | III | 0.5729 | 57.29% |
| Estrogen receptor binding | + | 0.8311 | 83.11% |
| Androgen receptor binding | + | 0.6704 | 67.04% |
| Thyroid receptor binding | + | 0.6405 | 64.05% |
| Glucocorticoid receptor binding | + | 0.8785 | 87.85% |
| Aromatase binding | + | 0.8270 | 82.70% |
| PPAR gamma | + | 0.7765 | 77.65% |
| Honey bee toxicity | - | 0.8520 | 85.20% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9934 | 99.34% |
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 | 98.58% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.65% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.11% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.34% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.16% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.63% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.12% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.77% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.94% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.98% | 92.94% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 86.57% | 95.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.08% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.80% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.65% | 98.75% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.68% | 85.11% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.36% | 92.98% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.04% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.47% | 90.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.03% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75971884 |
| LOTUS | LTS0246019 |
| wikiData | Q104201704 |