(5z)-12-Chloro-13,15-Dihydroxy-4,7,8,9-Tetrahydro-2-Benzoxacyclotridecine-1,10(3h,11h)-Dione
| Internal ID | 78f24055-66ab-4d7a-a460-a094ddd73c5e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | (6Z)-14-chloro-15,17-dihydroxy-3-oxabicyclo[11.4.0]heptadeca-1(13),6,14,16-tetraene-2,11-dione |
| SMILES (Canonical) | C1CC=CCCOC(=O)C2=C(CC(=O)C1)C(=C(C=C2O)O)Cl |
| SMILES (Isomeric) | C1C/C=C\CCOC(=O)C2=C(CC(=O)C1)C(=C(C=C2O)O)Cl |
| InChI | InChI=1S/C16H17ClO5/c17-15-11-8-10(18)6-4-2-1-3-5-7-22-16(21)14(11)12(19)9-13(15)20/h1,3,9,19-20H,2,4-8H2/b3-1- |
| InChI Key | AQKZYZQONWDDLS-IWQZZHSRSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H17ClO5 |
| Molecular Weight | 324.75 g/mol |
| Exact Mass | 324.0764513 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.15 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 2iws |
| Microlactone, 15f cis |
| SCHEMBL21067618 |
| SCHEMBL21067825 |
| BDBM68260 |
| DB08292 |
| NP4 |
| Q27097515 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9255 | 92.55% |
| Caco-2 | + | 0.6096 | 60.96% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7640 | 76.40% |
| OATP2B1 inhibitior | - | 0.7208 | 72.08% |
| OATP1B1 inhibitior | + | 0.9191 | 91.91% |
| OATP1B3 inhibitior | + | 0.9336 | 93.36% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6237 | 62.37% |
| P-glycoprotein inhibitior | - | 0.8554 | 85.54% |
| P-glycoprotein substrate | - | 0.9431 | 94.31% |
| CYP3A4 substrate | + | 0.5223 | 52.23% |
| CYP2C9 substrate | - | 0.5958 | 59.58% |
| CYP2D6 substrate | - | 0.8543 | 85.43% |
| CYP3A4 inhibition | - | 0.6302 | 63.02% |
| CYP2C9 inhibition | - | 0.6305 | 63.05% |
| CYP2C19 inhibition | - | 0.7097 | 70.97% |
| CYP2D6 inhibition | - | 0.8783 | 87.83% |
| CYP1A2 inhibition | - | 0.5372 | 53.72% |
| CYP2C8 inhibition | - | 0.6943 | 69.43% |
| CYP inhibitory promiscuity | - | 0.8597 | 85.97% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7848 | 78.48% |
| Carcinogenicity (trinary) | Non-required | 0.5754 | 57.54% |
| Eye corrosion | - | 0.9743 | 97.43% |
| Eye irritation | + | 0.7603 | 76.03% |
| Skin irritation | - | 0.7464 | 74.64% |
| Skin corrosion | - | 0.9517 | 95.17% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5761 | 57.61% |
| Micronuclear | - | 0.7126 | 71.26% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7255 | 72.55% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6059 | 60.59% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6015 | 60.15% |
| Acute Oral Toxicity (c) | III | 0.4138 | 41.38% |
| Estrogen receptor binding | + | 0.8814 | 88.14% |
| Androgen receptor binding | + | 0.7043 | 70.43% |
| Thyroid receptor binding | - | 0.6292 | 62.92% |
| Glucocorticoid receptor binding | + | 0.8388 | 83.88% |
| Aromatase binding | + | 0.6480 | 64.80% |
| PPAR gamma | + | 0.8779 | 87.79% |
| Honey bee toxicity | - | 0.8855 | 88.55% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.63% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.93% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.75% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.67% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.74% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.96% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.23% | 94.73% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.95% | 96.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.62% | 89.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.11% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.40% | 99.15% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.62% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11963551 |
| LOTUS | LTS0198965 |
| wikiData | Q27097515 |