7,8,16-Trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-14-one
| Internal ID | 10b4026b-7219-4d63-b7a1-a1d97c666e42 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | 7,8,16-trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-14-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H24O7/c1-10-4-3-5-13(20)14(21)6-7-16-18(26-16)12-8-11(24-2)9-15(22)17(12)19(23)25-10/h3,5,8-10,13-14,16,18,20-22H,4,6-7H2,1-2H3 |
| InChI Key | IDIVCUJKNPAADU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24O7 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.85 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 7,8,16-Trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-14-one](https://plantaedb.com/storage/docs/compounds/2023/11/56ff5d40-85d5-11ee-889b-b343ce5ff5b3.jpg "2D Structure of 7,8,16-Trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-14-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9210 | 92.10% |
| Caco-2 | - | 0.5293 | 52.93% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6146 | 61.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8582 | 85.82% |
| OATP1B3 inhibitior | + | 0.9271 | 92.71% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8571 | 85.71% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.6165 | 61.65% |
| P-glycoprotein substrate | - | 0.8492 | 84.92% |
| CYP3A4 substrate | + | 0.6461 | 64.61% |
| CYP2C9 substrate | + | 0.6033 | 60.33% |
| CYP2D6 substrate | - | 0.8293 | 82.93% |
| CYP3A4 inhibition | - | 0.7725 | 77.25% |
| CYP2C9 inhibition | - | 0.8895 | 88.95% |
| CYP2C19 inhibition | - | 0.7947 | 79.47% |
| CYP2D6 inhibition | - | 0.8591 | 85.91% |
| CYP1A2 inhibition | - | 0.6475 | 64.75% |
| CYP2C8 inhibition | - | 0.7143 | 71.43% |
| CYP inhibitory promiscuity | - | 0.9497 | 94.97% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.4830 | 48.30% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.9472 | 94.72% |
| Skin irritation | - | 0.6867 | 68.67% |
| Skin corrosion | - | 0.9184 | 91.84% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5548 | 55.48% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6212 | 62.12% |
| skin sensitisation | - | 0.7483 | 74.83% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7591 | 75.91% |
| Acute Oral Toxicity (c) | III | 0.4010 | 40.10% |
| Estrogen receptor binding | + | 0.7216 | 72.16% |
| Androgen receptor binding | + | 0.7167 | 71.67% |
| Thyroid receptor binding | - | 0.6116 | 61.16% |
| Glucocorticoid receptor binding | + | 0.6232 | 62.32% |
| Aromatase binding | + | 0.5412 | 54.12% |
| PPAR gamma | + | 0.6271 | 62.71% |
| Honey bee toxicity | - | 0.8044 | 80.44% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8593 | 85.93% |
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 | 99.62% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.49% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.72% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.60% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.31% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.90% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.61% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.61% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.81% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.57% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.21% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.37% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.33% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.94% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.44% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.63% | 95.89% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 86.31% | 82.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.90% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.22% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.09% | 97.14% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.54% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.13% | 98.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.50% | 91.49% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.21% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73837175 |
| LOTUS | LTS0179409 |
| wikiData | Q104168677 |