2,7,15-Trihydroxy-5-methoxy-11-methyl-10,19-dioxatricyclo[14.2.1.03,8]nonadeca-3(8),4,6-trien-9-one
| Internal ID | 6473f9c7-0777-47bd-aa01-4b04bda3c409 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | 2,7,15-trihydroxy-5-methoxy-11-methyl-10,19-dioxatricyclo[14.2.1.03,8]nonadeca-3(8),4,6-trien-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H26O7/c1-10-4-3-5-13(20)15-6-7-16(26-15)18(22)12-8-11(24-2)9-14(21)17(12)19(23)25-10/h8-10,13,15-16,18,20-22H,3-7H2,1-2H3 |
| InChI Key | QSSWIPLGEQHZBQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H26O7 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.07 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2,7,15-Trihydroxy-5-methoxy-11-methyl-10,19-dioxatricyclo[14.2.1.03,8]nonadeca-3(8),4,6-trien-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/2715-trihydroxy-5-methoxy-11-methyl-1019-dioxatricyclo1421038nonadeca-3846-trien-9-one.jpg "2D Structure of 2,7,15-Trihydroxy-5-methoxy-11-methyl-10,19-dioxatricyclo[14.2.1.03,8]nonadeca-3(8),4,6-trien-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9849 | 98.49% |
| Caco-2 | - | 0.6243 | 62.43% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7538 | 75.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8544 | 85.44% |
| OATP1B3 inhibitior | + | 0.8384 | 83.84% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8321 | 83.21% |
| BSEP inhibitior | - | 0.5233 | 52.33% |
| P-glycoprotein inhibitior | - | 0.7678 | 76.78% |
| P-glycoprotein substrate | - | 0.8651 | 86.51% |
| CYP3A4 substrate | + | 0.6181 | 61.81% |
| CYP2C9 substrate | - | 0.5650 | 56.50% |
| CYP2D6 substrate | - | 0.8114 | 81.14% |
| CYP3A4 inhibition | - | 0.6642 | 66.42% |
| CYP2C9 inhibition | - | 0.8842 | 88.42% |
| CYP2C19 inhibition | - | 0.7576 | 75.76% |
| CYP2D6 inhibition | - | 0.8647 | 86.47% |
| CYP1A2 inhibition | + | 0.7154 | 71.54% |
| CYP2C8 inhibition | - | 0.5990 | 59.90% |
| CYP inhibitory promiscuity | - | 0.9020 | 90.20% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5635 | 56.35% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9596 | 95.96% |
| Skin irritation | - | 0.7452 | 74.52% |
| Skin corrosion | - | 0.9371 | 93.71% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5942 | 59.42% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.7370 | 73.70% |
| skin sensitisation | - | 0.8422 | 84.22% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.7268 | 72.68% |
| Acute Oral Toxicity (c) | II | 0.3546 | 35.46% |
| Estrogen receptor binding | + | 0.8263 | 82.63% |
| Androgen receptor binding | + | 0.7033 | 70.33% |
| Thyroid receptor binding | - | 0.6336 | 63.36% |
| Glucocorticoid receptor binding | + | 0.7638 | 76.38% |
| Aromatase binding | + | 0.5584 | 55.84% |
| PPAR gamma | + | 0.5640 | 56.40% |
| Honey bee toxicity | - | 0.8878 | 88.78% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9423 | 94.23% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.07% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.99% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.25% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.55% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.18% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.93% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.55% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.73% | 95.93% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.69% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.54% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.49% | 92.62% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 88.17% | 82.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.38% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.24% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.99% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.31% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.38% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.28% | 92.94% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.75% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.65% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.11% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.98% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.54% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 78149078 |
| LOTUS | LTS0026397 |
| wikiData | Q104196168 |