17-Hydroxy-3,5-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,5,11,14(18),15-hexaene-4,19-dione
| Internal ID | 38c0a8ce-cc81-4f56-abe4-2e0a692aaaf9 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | 17-hydroxy-3,5-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,5,11,14(18),15-hexaene-4,19-dione |
| SMILES (Canonical) | COC1=C2CCCCC=CCC3=CC(=C(C=C3)O)C(=C(C1=O)OC)C2=O |
| SMILES (Isomeric) | COC1=C2CCCCC=CCC3=CC(=C(C=C3)O)C(=C(C1=O)OC)C2=O |
| InChI | InChI=1S/C21H22O5/c1-25-20-14-9-7-5-3-4-6-8-13-10-11-16(22)15(12-13)17(18(14)23)21(26-2)19(20)24/h4,6,10-12,22H,3,5,7-9H2,1-2H3 |
| InChI Key | KWQWBTXVUAAJDY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O5 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.47 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 17-Hydroxy-3,5-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,5,11,14(18),15-hexaene-4,19-dione](https://plantaedb.com/storage/docs/compounds/2023/11/17-hydroxy-35-dimethoxytricyclo1231126nonadeca-1172511141815-hexaene-419-dione.jpg "2D Structure of 17-Hydroxy-3,5-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,5,11,14(18),15-hexaene-4,19-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.7637 | 76.37% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8999 | 89.99% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.9173 | 91.73% |
| OATP1B3 inhibitior | + | 0.9619 | 96.19% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.5967 | 59.67% |
| P-glycoprotein inhibitior | - | 0.4627 | 46.27% |
| P-glycoprotein substrate | - | 0.8508 | 85.08% |
| CYP3A4 substrate | + | 0.5495 | 54.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8042 | 80.42% |
| CYP3A4 inhibition | - | 0.7767 | 77.67% |
| CYP2C9 inhibition | - | 0.6400 | 64.00% |
| CYP2C19 inhibition | - | 0.5894 | 58.94% |
| CYP2D6 inhibition | - | 0.8916 | 89.16% |
| CYP1A2 inhibition | + | 0.8846 | 88.46% |
| CYP2C8 inhibition | - | 0.6328 | 63.28% |
| CYP inhibitory promiscuity | - | 0.5476 | 54.76% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9106 | 91.06% |
| Carcinogenicity (trinary) | Non-required | 0.6120 | 61.20% |
| Eye corrosion | - | 0.9797 | 97.97% |
| Eye irritation | - | 0.6631 | 66.31% |
| Skin irritation | - | 0.6798 | 67.98% |
| Skin corrosion | - | 0.9571 | 95.71% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6310 | 63.10% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5283 | 52.83% |
| skin sensitisation | - | 0.7206 | 72.06% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6475 | 64.75% |
| Acute Oral Toxicity (c) | III | 0.4700 | 47.00% |
| Estrogen receptor binding | + | 0.7835 | 78.35% |
| Androgen receptor binding | + | 0.7611 | 76.11% |
| Thyroid receptor binding | - | 0.5512 | 55.12% |
| Glucocorticoid receptor binding | + | 0.8187 | 81.87% |
| Aromatase binding | + | 0.5581 | 55.81% |
| PPAR gamma | + | 0.6631 | 66.31% |
| Honey bee toxicity | - | 0.8647 | 86.47% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 | 98.63% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.45% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.38% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.96% | 91.49% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.85% | 93.99% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.67% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.60% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.31% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.44% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.55% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.53% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.03% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.58% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.43% | 94.73% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.90% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163049475 |
| LOTUS | LTS0271921 |
| wikiData | Q105147067 |