20-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 | d43fa010-8062-41b9-8070-90be7d86eb16 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanols |
| IUPAC Name | 20-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) | CC1=C2COC(=O)C2=C(C3=C1OC4(CC(C5C(C(=O)CCC5(C4C3)C)(C)C)O)C)OC |
| SMILES (Isomeric) | CC1=C2COC(=O)C2=C(C3=C1OC4(CC(C5C(C(=O)CCC5(C4C3)C)(C)C)O)C)OC |
| InChI | InChI=1S/C25H32O6/c1-12-14-11-30-22(28)18(14)20(29-6)13-9-16-24(4)8-7-17(27)23(2,3)21(24)15(26)10-25(16,5)31-19(12)13/h15-16,21,26H,7-11H2,1-6H3 |
| InChI Key | FTNKYROKGZYOEU-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 | 3.40 |
| Atomic LogP (AlogP) | 3.76 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 20-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/2023/11/85b44fa0-80d2-11ee-8a91-85650de9c34a.jpg "2D Structure of 20-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 | + | 0.9744 | 97.44% |
| Caco-2 | + | 0.5077 | 50.77% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8464 | 84.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9008 | 90.08% |
| OATP1B3 inhibitior | + | 0.9217 | 92.17% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9378 | 93.78% |
| P-glycoprotein inhibitior | - | 0.4420 | 44.20% |
| P-glycoprotein substrate | - | 0.6466 | 64.66% |
| CYP3A4 substrate | + | 0.6802 | 68.02% |
| CYP2C9 substrate | - | 0.7904 | 79.04% |
| CYP2D6 substrate | - | 0.8332 | 83.32% |
| CYP3A4 inhibition | - | 0.5694 | 56.94% |
| CYP2C9 inhibition | - | 0.7052 | 70.52% |
| CYP2C19 inhibition | - | 0.7865 | 78.65% |
| CYP2D6 inhibition | - | 0.9058 | 90.58% |
| CYP1A2 inhibition | - | 0.6551 | 65.51% |
| CYP2C8 inhibition | + | 0.4770 | 47.70% |
| CYP inhibitory promiscuity | - | 0.9309 | 93.09% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5732 | 57.32% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.7817 | 78.17% |
| Skin irritation | - | 0.7690 | 76.90% |
| Skin corrosion | - | 0.9406 | 94.06% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5751 | 57.51% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8960 | 89.60% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.5780 | 57.80% |
| Acute Oral Toxicity (c) | I | 0.3898 | 38.98% |
| Estrogen receptor binding | + | 0.8469 | 84.69% |
| Androgen receptor binding | + | 0.6874 | 68.74% |
| Thyroid receptor binding | + | 0.6315 | 63.15% |
| Glucocorticoid receptor binding | + | 0.8412 | 84.12% |
| Aromatase binding | + | 0.7792 | 77.92% |
| PPAR gamma | + | 0.7229 | 72.29% |
| Honey bee toxicity | - | 0.7693 | 76.93% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9825 | 98.25% |
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 | 97.42% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.01% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.35% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.39% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.76% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.70% | 85.14% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 89.40% | 92.98% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.12% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.71% | 96.09% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.34% | 97.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.14% | 94.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.54% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.61% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.48% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.83% | 97.14% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.44% | 82.38% |
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 | 162814064 |
| LOTUS | LTS0022976 |
| wikiData | Q104166765 |