[5-chloro-3-(3,5-dimethylhepta-1,3-dienyl)-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
| Internal ID | ec52a4f8-86b8-47fb-92fa-e8fd848f777e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | [5-chloro-3-(3,5-dimethylhepta-1,3-dienyl)-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H27ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)20(27-14(4)23)21(5,25)19(24)18(16)22/h7-10,12,17,20,25H,6,11H2,1-5H3 |
| InChI Key | MMOJJYPBNVVCGY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H27ClO5 |
| Molecular Weight | 394.90 g/mol |
| Exact Mass | 394.1547017 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.82 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [5-chloro-3-(3,5-dimethylhepta-1,3-dienyl)-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/81de00e0-85bd-11ee-9e2a-57e202497076.jpg "2D Structure of [5-chloro-3-(3,5-dimethylhepta-1,3-dienyl)-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9762 | 97.62% |
| Caco-2 | - | 0.5369 | 53.69% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6393 | 63.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8563 | 85.63% |
| OATP1B3 inhibitior | + | 0.8374 | 83.74% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8885 | 88.85% |
| P-glycoprotein inhibitior | - | 0.5788 | 57.88% |
| P-glycoprotein substrate | - | 0.6636 | 66.36% |
| CYP3A4 substrate | + | 0.6464 | 64.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9039 | 90.39% |
| CYP3A4 inhibition | - | 0.7044 | 70.44% |
| CYP2C9 inhibition | - | 0.6677 | 66.77% |
| CYP2C19 inhibition | - | 0.6680 | 66.80% |
| CYP2D6 inhibition | - | 0.8748 | 87.48% |
| CYP1A2 inhibition | - | 0.6926 | 69.26% |
| CYP2C8 inhibition | + | 0.5090 | 50.90% |
| CYP inhibitory promiscuity | - | 0.5643 | 56.43% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4319 | 43.19% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.9785 | 97.85% |
| Skin irritation | - | 0.5570 | 55.70% |
| Skin corrosion | - | 0.9229 | 92.29% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8174 | 81.74% |
| Micronuclear | - | 0.6241 | 62.41% |
| Hepatotoxicity | + | 0.5699 | 56.99% |
| skin sensitisation | - | 0.7980 | 79.80% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6621 | 66.21% |
| Acute Oral Toxicity (c) | III | 0.6974 | 69.74% |
| Estrogen receptor binding | + | 0.8455 | 84.55% |
| Androgen receptor binding | + | 0.5788 | 57.88% |
| Thyroid receptor binding | + | 0.6807 | 68.07% |
| Glucocorticoid receptor binding | + | 0.6869 | 68.69% |
| Aromatase binding | + | 0.6449 | 64.49% |
| PPAR gamma | + | 0.6716 | 67.16% |
| Honey bee toxicity | - | 0.7487 | 74.87% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5752 | 57.52% |
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.30% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.15% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 96.10% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.81% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.18% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.60% | 90.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.40% | 96.77% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.39% | 89.34% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.61% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.42% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.30% | 86.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.69% | 85.30% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.50% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.32% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.03% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.53% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.27% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.13% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.62% | 92.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.05% | 90.08% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.52% | 90.00% |
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 | 191566 |
| LOTUS | LTS0047337 |
| wikiData | Q104171845 |