4-Chloro-5,7-dihydroxy-11-methyl-10,19-dioxatricyclo[14.2.1.03,8]nonadeca-1(18),3(8),4,6,13,16-hexaen-9-one
| Internal ID | 9fbb9d02-3c42-4948-bcaf-7f133e9e3ff6 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 4-chloro-5,7-dihydroxy-11-methyl-10,19-dioxatricyclo[14.2.1.03,8]nonadeca-1(18),3(8),4,6,13,16-hexaen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H17ClO5/c1-10-4-2-3-5-11-6-7-12(24-11)8-13-16(18(22)23-10)14(20)9-15(21)17(13)19/h2-3,6-7,9-10,20-21H,4-5,8H2,1H3 |
| InChI Key | FMTPUVKFUGIZNF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H17ClO5 |
| Molecular Weight | 348.80 g/mol |
| Exact Mass | 348.0764513 g/mol |
| Topological Polar Surface Area (TPSA) | 79.90 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 3.98 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 4-Chloro-5,7-dihydroxy-11-methyl-10,19-dioxatricyclo[14.2.1.03,8]nonadeca-1(18),3(8),4,6,13,16-hexaen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/26ae3610-8552-11ee-a6dd-8b3133f04890.jpg "2D Structure of 4-Chloro-5,7-dihydroxy-11-methyl-10,19-dioxatricyclo[14.2.1.03,8]nonadeca-1(18),3(8),4,6,13,16-hexaen-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9825 | 98.25% |
| Caco-2 | + | 0.6196 | 61.96% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6227 | 62.27% |
| OATP2B1 inhibitior | - | 0.5837 | 58.37% |
| OATP1B1 inhibitior | + | 0.9067 | 90.67% |
| OATP1B3 inhibitior | + | 0.9350 | 93.50% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6523 | 65.23% |
| P-glycoprotein inhibitior | - | 0.7086 | 70.86% |
| P-glycoprotein substrate | - | 0.8021 | 80.21% |
| CYP3A4 substrate | + | 0.6269 | 62.69% |
| CYP2C9 substrate | + | 0.6309 | 63.09% |
| CYP2D6 substrate | - | 0.8590 | 85.90% |
| CYP3A4 inhibition | + | 0.5153 | 51.53% |
| CYP2C9 inhibition | - | 0.5960 | 59.60% |
| CYP2C19 inhibition | - | 0.6949 | 69.49% |
| CYP2D6 inhibition | - | 0.8505 | 85.05% |
| CYP1A2 inhibition | - | 0.5541 | 55.41% |
| CYP2C8 inhibition | - | 0.6978 | 69.78% |
| CYP inhibitory promiscuity | + | 0.5433 | 54.33% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8101 | 81.01% |
| Carcinogenicity (trinary) | Danger | 0.5974 | 59.74% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.9313 | 93.13% |
| Skin irritation | - | 0.7024 | 70.24% |
| Skin corrosion | - | 0.9333 | 93.33% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6524 | 65.24% |
| Micronuclear | + | 0.5633 | 56.33% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.6866 | 68.66% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7260 | 72.60% |
| Acute Oral Toxicity (c) | II | 0.3691 | 36.91% |
| Estrogen receptor binding | + | 0.8648 | 86.48% |
| Androgen receptor binding | + | 0.6841 | 68.41% |
| Thyroid receptor binding | + | 0.5217 | 52.17% |
| Glucocorticoid receptor binding | + | 0.8921 | 89.21% |
| Aromatase binding | + | 0.7593 | 75.93% |
| PPAR gamma | + | 0.8832 | 88.32% |
| Honey bee toxicity | - | 0.8967 | 89.67% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6147 | 61.47% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.21% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.75% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.98% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.12% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.65% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.84% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.82% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.23% | 96.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.74% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.58% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.01% | 93.99% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.38% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.25% | 94.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.00% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.78% | 90.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.14% | 96.77% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.59% | 95.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.47% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72626321 |
| LOTUS | LTS0204899 |
| wikiData | Q104166542 |