(10-Hydroxy-1,14,18,18-tetramethyl-7-oxo-2,6-dioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3,8,10-trien-17-yl) acetate
| Internal ID | 3ccf01c8-0f66-48d0-9920-1513fc54d984 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanols |
| IUPAC Name | (10-hydroxy-1,14,18,18-tetramethyl-7-oxo-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/C25H32O6/c1-13(26)30-20-7-8-24(4)18(23(20,2)3)6-9-25(5)19(24)11-15-17(27)10-14-16(21(15)31-25)12-29-22(14)28/h10,18-20,27H,6-9,11-12H2,1-5H3 |
| InChI Key | BOVRDZLKBBUXQQ-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 | 4.50 |
| Atomic LogP (AlogP) | 4.54 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (10-Hydroxy-1,14,18,18-tetramethyl-7-oxo-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/2023/11/454a83f0-8561-11ee-8a5d-45fe96687b09.jpg "2D Structure of (10-Hydroxy-1,14,18,18-tetramethyl-7-oxo-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 | + | 0.9866 | 98.66% |
| Caco-2 | + | 0.5292 | 52.92% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.9062 | 90.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8311 | 83.11% |
| OATP1B3 inhibitior | + | 0.8169 | 81.69% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.5864 | 58.64% |
| BSEP inhibitior | + | 0.9351 | 93.51% |
| P-glycoprotein inhibitior | + | 0.6995 | 69.95% |
| P-glycoprotein substrate | - | 0.6879 | 68.79% |
| CYP3A4 substrate | + | 0.6984 | 69.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8497 | 84.97% |
| CYP3A4 inhibition | - | 0.7000 | 70.00% |
| CYP2C9 inhibition | - | 0.5774 | 57.74% |
| CYP2C19 inhibition | - | 0.7400 | 74.00% |
| CYP2D6 inhibition | - | 0.9331 | 93.31% |
| CYP1A2 inhibition | - | 0.5817 | 58.17% |
| CYP2C8 inhibition | + | 0.5203 | 52.03% |
| CYP inhibitory promiscuity | - | 0.9373 | 93.73% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6271 | 62.71% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.8466 | 84.66% |
| Skin irritation | - | 0.7962 | 79.62% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5540 | 55.40% |
| skin sensitisation | - | 0.8962 | 89.62% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5994 | 59.94% |
| Acute Oral Toxicity (c) | III | 0.4698 | 46.98% |
| Estrogen receptor binding | + | 0.8431 | 84.31% |
| Androgen receptor binding | + | 0.6790 | 67.90% |
| Thyroid receptor binding | + | 0.5990 | 59.90% |
| Glucocorticoid receptor binding | + | 0.8648 | 86.48% |
| Aromatase binding | + | 0.8134 | 81.34% |
| PPAR gamma | + | 0.7621 | 76.21% |
| Honey bee toxicity | - | 0.7666 | 76.66% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5150 | 51.50% |
| Fish aquatic toxicity | + | 0.9943 | 99.43% |
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 | 99.03% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.10% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.80% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.29% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.14% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.64% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.29% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.60% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.20% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.24% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.02% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.46% | 92.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.08% | 98.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.91% | 93.40% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.28% | 91.19% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.97% | 95.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.75% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.38% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.75% | 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 | 162860685 |
| LOTUS | LTS0266781 |
| wikiData | Q104940846 |