16-Chloro-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione
| Internal ID | 5c29e93d-c885-4308-888c-144798abcc05 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 16-chloro-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H21ClO7/c1-8-4-14-15(26-14)6-10(21)3-2-9(20)5-11-16(18(24)25-8)12(22)7-13(23)17(11)19/h7-8,10,14-15,21-23H,2-6H2,1H3 |
| InChI Key | FWJXUORZSYISJM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H21ClO7 |
| Molecular Weight | 384.80 g/mol |
| Exact Mass | 384.0975807 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.11 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 16-Chloro-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione](https://plantaedb.com/storage/docs/compounds/2023/11/d3a23630-8550-11ee-8db3-e10e33fa4cd8.jpg "2D Structure of 16-Chloro-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9295 | 92.95% |
| Caco-2 | - | 0.5407 | 54.07% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6725 | 67.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8794 | 87.94% |
| OATP1B3 inhibitior | + | 0.9122 | 91.22% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7571 | 75.71% |
| BSEP inhibitior | - | 0.6320 | 63.20% |
| P-glycoprotein inhibitior | - | 0.8213 | 82.13% |
| P-glycoprotein substrate | - | 0.7828 | 78.28% |
| CYP3A4 substrate | + | 0.6240 | 62.40% |
| CYP2C9 substrate | + | 0.8055 | 80.55% |
| CYP2D6 substrate | - | 0.8517 | 85.17% |
| CYP3A4 inhibition | - | 0.6599 | 65.99% |
| CYP2C9 inhibition | - | 0.7773 | 77.73% |
| CYP2C19 inhibition | - | 0.8245 | 82.45% |
| CYP2D6 inhibition | - | 0.8868 | 88.68% |
| CYP1A2 inhibition | - | 0.6840 | 68.40% |
| CYP2C8 inhibition | - | 0.7267 | 72.67% |
| CYP inhibitory promiscuity | - | 0.9597 | 95.97% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7782 | 77.82% |
| Carcinogenicity (trinary) | Danger | 0.4367 | 43.67% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.9383 | 93.83% |
| Skin irritation | - | 0.7089 | 70.89% |
| Skin corrosion | - | 0.9136 | 91.36% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5619 | 56.19% |
| Micronuclear | - | 0.6426 | 64.26% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.7829 | 78.29% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5770 | 57.70% |
| Acute Oral Toxicity (c) | III | 0.4299 | 42.99% |
| Estrogen receptor binding | + | 0.8287 | 82.87% |
| Androgen receptor binding | + | 0.6189 | 61.89% |
| Thyroid receptor binding | - | 0.5460 | 54.60% |
| Glucocorticoid receptor binding | + | 0.8600 | 86.00% |
| Aromatase binding | + | 0.6366 | 63.66% |
| PPAR gamma | + | 0.6457 | 64.57% |
| Honey bee toxicity | - | 0.8781 | 87.81% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9847 | 98.47% |
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 | 99.24% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.71% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.77% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.47% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.22% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.39% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.35% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.02% | 91.49% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.86% | 95.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.46% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.62% | 90.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.95% | 96.77% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.58% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.73% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.90% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.89% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 60028445 |
| LOTUS | LTS0091616 |
| wikiData | Q104166846 |