(5,14-Dihydroxy-3,4,15,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) acetate
| Internal ID | 58558bc9-8057-4a47-820d-0b23f153ded2 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (5,14-dihydroxy-3,4,15,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H30O8/c1-11-8-14-9-16(26)21(28-4)23(30-6)18(14)19-15(20(12(11)2)32-13(3)25)10-17(27)22(29-5)24(19)31-7/h9-12,20,26-27H,8H2,1-7H3 |
| InChI Key | NUGNMKCLSNSPDK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O8 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.23 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (5,14-Dihydroxy-3,4,15,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1e02ae00-8606-11ee-af69-5b245fceb506.jpg "2D Structure of (5,14-Dihydroxy-3,4,15,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9824 | 98.24% |
| Caco-2 | + | 0.6891 | 68.91% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6970 | 69.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8892 | 88.92% |
| OATP1B3 inhibitior | + | 0.8693 | 86.93% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8709 | 87.09% |
| P-glycoprotein inhibitior | + | 0.6255 | 62.55% |
| P-glycoprotein substrate | - | 0.7409 | 74.09% |
| CYP3A4 substrate | + | 0.5863 | 58.63% |
| CYP2C9 substrate | - | 0.6075 | 60.75% |
| CYP2D6 substrate | - | 0.7488 | 74.88% |
| CYP3A4 inhibition | - | 0.8968 | 89.68% |
| CYP2C9 inhibition | - | 0.8314 | 83.14% |
| CYP2C19 inhibition | - | 0.8606 | 86.06% |
| CYP2D6 inhibition | - | 0.7851 | 78.51% |
| CYP1A2 inhibition | + | 0.8120 | 81.20% |
| CYP2C8 inhibition | - | 0.6624 | 66.24% |
| CYP inhibitory promiscuity | - | 0.7472 | 74.72% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8920 | 89.20% |
| Carcinogenicity (trinary) | Non-required | 0.5693 | 56.93% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.7713 | 77.13% |
| Skin irritation | - | 0.6700 | 67.00% |
| Skin corrosion | - | 0.9645 | 96.45% |
| Ames mutagenesis | - | 0.7037 | 70.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4075 | 40.75% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5176 | 51.76% |
| skin sensitisation | - | 0.9161 | 91.61% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8805 | 88.05% |
| Acute Oral Toxicity (c) | II | 0.4281 | 42.81% |
| Estrogen receptor binding | + | 0.8153 | 81.53% |
| Androgen receptor binding | + | 0.5795 | 57.95% |
| Thyroid receptor binding | + | 0.7070 | 70.70% |
| Glucocorticoid receptor binding | + | 0.8397 | 83.97% |
| Aromatase binding | - | 0.5470 | 54.70% |
| PPAR gamma | + | 0.6912 | 69.12% |
| Honey bee toxicity | - | 0.7855 | 78.55% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5655 | 56.55% |
| Fish aquatic toxicity | + | 0.9955 | 99.55% |
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 | 98.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.33% | 96.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 95.91% | 95.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.97% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.40% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.95% | 99.17% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 87.74% | 91.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.74% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.11% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.30% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.33% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.29% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.25% | 96.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.11% | 92.94% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 81.07% | 91.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.73% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75215281 |
| LOTUS | LTS0267419 |
| wikiData | Q105185866 |