7-chloro-6-(3,4-dimethylpent-4-enyl)-8-hydroxy-6,9a-dimethyl-5,5a,7,8,9,9b-hexahydro-3H-benzo[g][2]benzofuran-1-one
| Internal ID | d42d01ac-535d-4e13-822b-903c5850593a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 7-chloro-6-(3,4-dimethylpent-4-enyl)-8-hydroxy-6,9a-dimethyl-5,5a,7,8,9,9b-hexahydro-3H-benzo[g][2]benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H31ClO3/c1-12(2)13(3)8-9-20(4)16-7-6-14-11-25-19(24)17(14)21(16,5)10-15(23)18(20)22/h6,13,15-18,23H,1,7-11H2,2-5H3 |
| InChI Key | FISUGILBFLGDLW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H31ClO3 |
| Molecular Weight | 366.90 g/mol |
| Exact Mass | 366.1961725 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.48 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 7-chloro-6-(3,4-dimethylpent-4-enyl)-8-hydroxy-6,9a-dimethyl-5,5a,7,8,9,9b-hexahydro-3H-benzo[g][2]benzofuran-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/6fdc01b0-858f-11ee-a154-a79fe0b08b18.jpg "2D Structure of 7-chloro-6-(3,4-dimethylpent-4-enyl)-8-hydroxy-6,9a-dimethyl-5,5a,7,8,9,9b-hexahydro-3H-benzo[g][2]benzofuran-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.7016 | 70.16% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7070 | 70.70% |
| OATP2B1 inhibitior | - | 0.8647 | 86.47% |
| OATP1B1 inhibitior | + | 0.8882 | 88.82% |
| OATP1B3 inhibitior | + | 0.8843 | 88.43% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.6307 | 63.07% |
| P-glycoprotein inhibitior | - | 0.7606 | 76.06% |
| P-glycoprotein substrate | + | 0.5541 | 55.41% |
| CYP3A4 substrate | + | 0.6528 | 65.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8437 | 84.37% |
| CYP3A4 inhibition | - | 0.5481 | 54.81% |
| CYP2C9 inhibition | - | 0.7285 | 72.85% |
| CYP2C19 inhibition | - | 0.6990 | 69.90% |
| CYP2D6 inhibition | - | 0.7982 | 79.82% |
| CYP1A2 inhibition | - | 0.6789 | 67.89% |
| CYP2C8 inhibition | - | 0.8226 | 82.26% |
| CYP inhibitory promiscuity | - | 0.7979 | 79.79% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8913 | 89.13% |
| Carcinogenicity (trinary) | Non-required | 0.4952 | 49.52% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9714 | 97.14% |
| Skin irritation | + | 0.5414 | 54.14% |
| Skin corrosion | - | 0.9125 | 91.25% |
| Ames mutagenesis | + | 0.5022 | 50.22% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6429 | 64.29% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5325 | 53.25% |
| skin sensitisation | - | 0.8128 | 81.28% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.8518 | 85.18% |
| Acute Oral Toxicity (c) | III | 0.7126 | 71.26% |
| Estrogen receptor binding | + | 0.7011 | 70.11% |
| Androgen receptor binding | + | 0.6817 | 68.17% |
| Thyroid receptor binding | + | 0.7691 | 76.91% |
| Glucocorticoid receptor binding | + | 0.8254 | 82.54% |
| Aromatase binding | - | 0.5159 | 51.59% |
| PPAR gamma | - | 0.5647 | 56.47% |
| Honey bee toxicity | - | 0.7034 | 70.34% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.86% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.08% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.09% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.11% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.23% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.58% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.89% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.66% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.62% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.80% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.72% | 96.77% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.67% | 90.08% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.86% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.07% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.27% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.10% | 93.56% |
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 | 162880024 |
| LOTUS | LTS0199780 |
| wikiData | Q104995851 |