[(8R,9R,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] acetate
| Internal ID | 1c6427cc-ba87-4c69-a357-ba6d91c03e72 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(8R,9R,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H30O9/c1-12-8-14-9-17-21(33-11-32-17)22(30-6)18(14)19-15(24(25(12,3)27)34-13(2)26)10-16(28-4)20(29-5)23(19)31-7/h9-10,12,24,27H,8,11H2,1-7H3/t12-,24+,25+/m0/s1 |
| InChI Key | KLVAEEJWWLAINF-BUQULLOQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H30O9 |
| Molecular Weight | 474.50 g/mol |
| Exact Mass | 474.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.66 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(8R,9R,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/58334380-7f01-11ee-bb76-49ca776fe477.jpg "2D Structure of [(8R,9R,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | + | 0.7883 | 78.83% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6652 | 66.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8958 | 89.58% |
| OATP1B3 inhibitior | + | 0.9272 | 92.72% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9633 | 96.33% |
| P-glycoprotein inhibitior | + | 0.7371 | 73.71% |
| P-glycoprotein substrate | - | 0.6909 | 69.09% |
| CYP3A4 substrate | + | 0.6658 | 66.58% |
| CYP2C9 substrate | - | 0.7904 | 79.04% |
| CYP2D6 substrate | - | 0.8179 | 81.79% |
| CYP3A4 inhibition | + | 0.8027 | 80.27% |
| CYP2C9 inhibition | + | 0.5905 | 59.05% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.7982 | 79.82% |
| CYP1A2 inhibition | - | 0.7355 | 73.55% |
| CYP2C8 inhibition | + | 0.5801 | 58.01% |
| CYP inhibitory promiscuity | - | 0.6340 | 63.40% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4536 | 45.36% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.8919 | 89.19% |
| Skin irritation | - | 0.7717 | 77.17% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | - | 0.5608 | 56.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.5674 | 56.74% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7869 | 78.69% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7201 | 72.01% |
| Acute Oral Toxicity (c) | III | 0.5449 | 54.49% |
| Estrogen receptor binding | + | 0.8961 | 89.61% |
| Androgen receptor binding | - | 0.5371 | 53.71% |
| Thyroid receptor binding | + | 0.7237 | 72.37% |
| Glucocorticoid receptor binding | + | 0.8037 | 80.37% |
| Aromatase binding | - | 0.5099 | 50.99% |
| PPAR gamma | + | 0.8085 | 80.85% |
| Honey bee toxicity | - | 0.6485 | 64.85% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5196 | 51.96% |
| Fish aquatic toxicity | + | 0.9871 | 98.71% |
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 | 99.16% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.33% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.66% | 94.45% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 95.13% | 96.76% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.03% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.72% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.47% | 85.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 92.12% | 89.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.84% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.88% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.33% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.90% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.65% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.53% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.30% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.19% | 98.95% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.33% | 95.62% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 84.12% | 82.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.72% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.17% | 90.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.79% | 94.80% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.61% | 98.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.57% | 92.94% |
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 | 163195214 |
| LOTUS | LTS0045751 |
| wikiData | Q105142829 |