4,5,9-Trimethoxy-21-methyl-11,13,20-trioxapentacyclo[16.2.1.02,7.08,16.010,14]henicosa-2,4,6,8,10(14),15-hexaen-6-ol
| Internal ID | ac171513-f833-4cdc-993a-fe0c47214d61 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 4,5,9-trimethoxy-21-methyl-11,13,20-trioxapentacyclo[16.2.1.02,7.08,16.010,14]henicosa-2,4,6,8,10(14),15-hexaen-6-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H24O7/c1-10-12-5-11-6-15-21(29-9-28-15)22(26-4)16(11)17-13(19(10)27-8-12)7-14(24-2)20(25-3)18(17)23/h6-7,10,12,19,23H,5,8-9H2,1-4H3 |
| InChI Key | DWYDOSXEQLNVAO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24O7 |
| Molecular Weight | 400.40 g/mol |
| Exact Mass | 400.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.69 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 4,5,9-Trimethoxy-21-methyl-11,13,20-trioxapentacyclo[16.2.1.02,7.08,16.010,14]henicosa-2,4,6,8,10(14),15-hexaen-6-ol](https://plantaedb.com/storage/docs/compounds/2023/11/72defc80-855a-11ee-85ab-dd80276e41a9.jpg "2D Structure of 4,5,9-Trimethoxy-21-methyl-11,13,20-trioxapentacyclo[16.2.1.02,7.08,16.010,14]henicosa-2,4,6,8,10(14),15-hexaen-6-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9771 | 97.71% |
| Caco-2 | + | 0.8565 | 85.65% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5651 | 56.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8805 | 88.05% |
| OATP1B3 inhibitior | + | 0.9522 | 95.22% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7727 | 77.27% |
| P-glycoprotein inhibitior | - | 0.4406 | 44.06% |
| P-glycoprotein substrate | - | 0.7147 | 71.47% |
| CYP3A4 substrate | + | 0.6337 | 63.37% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | + | 0.3466 | 34.66% |
| CYP3A4 inhibition | + | 0.5610 | 56.10% |
| CYP2C9 inhibition | + | 0.6349 | 63.49% |
| CYP2C19 inhibition | + | 0.7274 | 72.74% |
| CYP2D6 inhibition | - | 0.6647 | 66.47% |
| CYP1A2 inhibition | - | 0.5374 | 53.74% |
| CYP2C8 inhibition | + | 0.5966 | 59.66% |
| CYP inhibitory promiscuity | + | 0.7238 | 72.38% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9408 | 94.08% |
| Carcinogenicity (trinary) | Non-required | 0.4017 | 40.17% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.8664 | 86.64% |
| Skin irritation | - | 0.7871 | 78.71% |
| Skin corrosion | - | 0.9631 | 96.31% |
| Ames mutagenesis | + | 0.5546 | 55.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7195 | 71.95% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5947 | 59.47% |
| skin sensitisation | - | 0.7130 | 71.30% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8687 | 86.87% |
| Acute Oral Toxicity (c) | III | 0.4726 | 47.26% |
| Estrogen receptor binding | + | 0.8098 | 80.98% |
| Androgen receptor binding | + | 0.5523 | 55.23% |
| Thyroid receptor binding | + | 0.7743 | 77.43% |
| Glucocorticoid receptor binding | + | 0.7715 | 77.15% |
| Aromatase binding | - | 0.4911 | 49.11% |
| PPAR gamma | + | 0.7830 | 78.30% |
| Honey bee toxicity | - | 0.7766 | 77.66% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6251 | 62.51% |
| Fish aquatic toxicity | + | 0.9543 | 95.43% |
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 | 98.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.98% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.43% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.93% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.80% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.24% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.65% | 92.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.62% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.16% | 95.56% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 86.70% | 82.67% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 85.63% | 96.76% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.82% | 94.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.64% | 93.40% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.55% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.34% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.92% | 96.77% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.18% | 95.62% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 81.92% | 91.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.32% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.64% | 99.17% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.56% | 82.38% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 80.30% | 88.48% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.21% | 95.89% |
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 | 162909189 |
| LOTUS | LTS0248409 |
| wikiData | Q104990853 |