(4R,6R,8R,10S,11Z)-16-chloro-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
| Internal ID | d2e49b66-59c9-456f-9061-af0e52fe925a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | (4R,6R,8R,10S,11Z)-16-chloro-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione |
| SMILES (Canonical) | CC1CC2C(O2)CC(C=CC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1)O |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]2[C@H](O2)C[C@@H](/C=C\C(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1)O |
| InChI | InChI=1S/C18H19ClO7/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/h2-3,7-8,10,14-15,21-23H,4-6H2,1H3/b3-2-/t8-,10-,14-,15-/m1/s1 |
| InChI Key | BDHDUOMSMIFYEX-DABWAOQMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H19ClO7 |
| Molecular Weight | 382.80 g/mol |
| Exact Mass | 382.0819306 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.89 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (4R,6R,8R,10S,11Z)-16-chloro-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione](https://plantaedb.com/storage/docs/compounds/2023/11/bb52c7e0-85ee-11ee-b23c-290f9fce33da.jpg "2D Structure of (4R,6R,8R,10S,11Z)-16-chloro-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9575 | 95.75% |
| Caco-2 | - | 0.6333 | 63.33% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5717 | 57.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8680 | 86.80% |
| OATP1B3 inhibitior | + | 0.9343 | 93.43% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6134 | 61.34% |
| P-glycoprotein inhibitior | - | 0.8078 | 80.78% |
| P-glycoprotein substrate | - | 0.7950 | 79.50% |
| CYP3A4 substrate | + | 0.6339 | 63.39% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8699 | 86.99% |
| CYP3A4 inhibition | + | 0.6016 | 60.16% |
| CYP2C9 inhibition | - | 0.6929 | 69.29% |
| CYP2C19 inhibition | - | 0.8111 | 81.11% |
| CYP2D6 inhibition | - | 0.8614 | 86.14% |
| CYP1A2 inhibition | - | 0.7615 | 76.15% |
| CYP2C8 inhibition | - | 0.7627 | 76.27% |
| CYP inhibitory promiscuity | - | 0.8939 | 89.39% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7901 | 79.01% |
| Carcinogenicity (trinary) | Danger | 0.5422 | 54.22% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | - | 0.9738 | 97.38% |
| Skin irritation | - | 0.6688 | 66.88% |
| Skin corrosion | - | 0.9157 | 91.57% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5795 | 57.95% |
| Micronuclear | + | 0.5333 | 53.33% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.7109 | 71.09% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7392 | 73.92% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.6128 | 61.28% |
| Acute Oral Toxicity (c) | III | 0.3664 | 36.64% |
| Estrogen receptor binding | + | 0.8810 | 88.10% |
| Androgen receptor binding | + | 0.6629 | 66.29% |
| Thyroid receptor binding | - | 0.5421 | 54.21% |
| Glucocorticoid receptor binding | + | 0.8824 | 88.24% |
| Aromatase binding | + | 0.7395 | 73.95% |
| PPAR gamma | + | 0.7062 | 70.62% |
| Honey bee toxicity | - | 0.8418 | 84.18% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9955 | 99.55% |
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 | 99.32% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.28% | 97.25% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.19% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.91% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.52% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.49% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.36% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.01% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.20% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.82% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.20% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.42% | 89.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 85.46% | 95.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.46% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.63% | 90.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.19% | 96.77% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 81.92% | 91.00% |
| CHEMBL3553 | P29597 | Tyrosine-protein kinase TYK2 | 80.92% | 97.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.72% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.64% | 99.15% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.19% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 101254441 |
| LOTUS | LTS0243339 |
| wikiData | Q77370784 |