3,4,5-Trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene-8,19-diol
| Internal ID | 68c7f16b-0908-4d36-bd9d-07e9ac79eb02 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene-8,19-diol |
| SMILES (Canonical) | CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1C)O)OC)OC)OC)O)OCO3 |
| SMILES (Isomeric) | CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1C)O)OC)OC)OC)O)OCO3 |
| InChI | InChI=1S/C22H26O7/c1-10-6-12-7-15-20(29-9-28-15)19(24)16(12)17-13(18(23)11(10)2)8-14(25-3)21(26-4)22(17)27-5/h7-8,10-11,18,23-24H,6,9H2,1-5H3 |
| InChI Key | SEZFWESQHLGCPD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O7 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.68 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3,4,5-Trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene-8,19-diol](https://plantaedb.com/storage/docs/compounds/2023/11/e4783750-8571-11ee-8aca-e153f9e3c1c0.jpg "2D Structure of 3,4,5-Trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene-8,19-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9558 | 95.58% |
| Caco-2 | + | 0.8230 | 82.30% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5786 | 57.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8737 | 87.37% |
| OATP1B3 inhibitior | + | 0.9132 | 91.32% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8640 | 86.40% |
| P-glycoprotein inhibitior | - | 0.6044 | 60.44% |
| P-glycoprotein substrate | - | 0.7535 | 75.35% |
| CYP3A4 substrate | + | 0.6200 | 62.00% |
| CYP2C9 substrate | - | 0.5875 | 58.75% |
| CYP2D6 substrate | + | 0.4083 | 40.83% |
| CYP3A4 inhibition | - | 0.5120 | 51.20% |
| CYP2C9 inhibition | + | 0.7393 | 73.93% |
| CYP2C19 inhibition | + | 0.6479 | 64.79% |
| CYP2D6 inhibition | + | 0.5993 | 59.93% |
| CYP1A2 inhibition | + | 0.5195 | 51.95% |
| CYP2C8 inhibition | + | 0.5737 | 57.37% |
| CYP inhibitory promiscuity | + | 0.7720 | 77.20% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9508 | 95.08% |
| Carcinogenicity (trinary) | Non-required | 0.4281 | 42.81% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.8856 | 88.56% |
| Skin irritation | - | 0.7771 | 77.71% |
| Skin corrosion | - | 0.9566 | 95.66% |
| Ames mutagenesis | - | 0.5554 | 55.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4229 | 42.29% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8033 | 80.33% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8033 | 80.33% |
| Acute Oral Toxicity (c) | III | 0.6070 | 60.70% |
| Estrogen receptor binding | + | 0.7494 | 74.94% |
| Androgen receptor binding | - | 0.5410 | 54.10% |
| Thyroid receptor binding | + | 0.7737 | 77.37% |
| Glucocorticoid receptor binding | + | 0.7711 | 77.11% |
| Aromatase binding | + | 0.5406 | 54.06% |
| PPAR gamma | + | 0.7592 | 75.92% |
| Honey bee toxicity | - | 0.7652 | 76.52% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6351 | 63.51% |
| Fish aquatic toxicity | + | 0.9820 | 98.20% |
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 | 98.32% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.77% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.73% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.16% | 86.33% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 91.82% | 82.67% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.12% | 96.77% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 89.02% | 91.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.83% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.52% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.49% | 99.17% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 86.06% | 96.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.89% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.17% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.14% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.57% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.86% | 94.45% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 83.13% | 94.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.48% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.18% | 94.80% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.00% | 94.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.94% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75219102 |
| LOTUS | LTS0084235 |
| wikiData | Q105251627 |