5-chloro-7-hydroxy-7-methyl-8-(3-methyl-2-oxopent-3-enyl)-3-(3-methylpent-1-enyl)-8H-isochromen-6-one
| Internal ID | b3c7de5e-8420-443a-9e13-b08555f66d1b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 5-chloro-7-hydroxy-7-methyl-8-(3-methyl-2-oxopent-3-enyl)-3-(3-methylpent-1-enyl)-8H-isochromen-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H27ClO4/c1-6-13(3)8-9-15-10-16-17(12-27-15)18(11-19(24)14(4)7-2)22(5,26)21(25)20(16)23/h7-10,12-13,18,26H,6,11H2,1-5H3 |
| InChI Key | DIBDMIBWFDRKHK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H27ClO4 |
| Molecular Weight | 390.90 g/mol |
| Exact Mass | 390.1597870 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.75 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.7301 | 73.01% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6359 | 63.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7420 | 74.20% |
| OATP1B3 inhibitior | + | 0.9154 | 91.54% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9453 | 94.53% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.6223 | 62.23% |
| CYP3A4 substrate | + | 0.6400 | 64.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8827 | 88.27% |
| CYP3A4 inhibition | - | 0.5426 | 54.26% |
| CYP2C9 inhibition | - | 0.7678 | 76.78% |
| CYP2C19 inhibition | - | 0.7880 | 78.80% |
| CYP2D6 inhibition | - | 0.8770 | 87.70% |
| CYP1A2 inhibition | - | 0.8543 | 85.43% |
| CYP2C8 inhibition | + | 0.4947 | 49.47% |
| CYP inhibitory promiscuity | - | 0.7305 | 73.05% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8621 | 86.21% |
| Carcinogenicity (trinary) | Non-required | 0.5440 | 54.40% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9828 | 98.28% |
| Skin irritation | - | 0.5503 | 55.03% |
| Skin corrosion | - | 0.8808 | 88.08% |
| Ames mutagenesis | - | 0.5154 | 51.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8096 | 80.96% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6909 | 69.09% |
| skin sensitisation | - | 0.7184 | 71.84% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7673 | 76.73% |
| Acute Oral Toxicity (c) | III | 0.5589 | 55.89% |
| Estrogen receptor binding | + | 0.8427 | 84.27% |
| Androgen receptor binding | + | 0.6578 | 65.78% |
| Thyroid receptor binding | + | 0.6898 | 68.98% |
| Glucocorticoid receptor binding | + | 0.6686 | 66.86% |
| Aromatase binding | + | 0.5533 | 55.33% |
| PPAR gamma | + | 0.8650 | 86.50% |
| Honey bee toxicity | - | 0.7935 | 79.35% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5152 | 51.52% |
| Fish aquatic toxicity | + | 0.9826 | 98.26% |
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 | 97.67% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.41% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.63% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.77% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.27% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.02% | 96.61% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.47% | 85.30% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.59% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.55% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.72% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.70% | 96.09% |
| CHEMBL5994 | O00574 | C-X-C chemokine receptor type 6 | 84.84% | 90.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.99% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.18% | 89.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.14% | 92.86% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.04% | 86.92% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.53% | 96.77% |
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 | 74974611 |
| LOTUS | LTS0170723 |
| wikiData | Q103818405 |