7-chloro-4-hydroxy-2-[(5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-6-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
| Internal ID | 5a256df4-1892-4243-ada8-e33dea6732fc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 7-chloro-4-hydroxy-2-[(5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-6-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H31ClO4/c1-14(2)8-6-9-15(3)10-7-11-23(5,27)19-12-17-21(26)18(13-25)16(4)20(24)22(17)28-19/h8,10,13,19,26-27H,6-7,9,11-12H2,1-5H3/b15-10+ |
| InChI Key | AKZMNMUPGWZYPW-XNTDXEJSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H31ClO4 |
| Molecular Weight | 406.90 g/mol |
| Exact Mass | 406.1910872 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.69 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 7-chloro-4-hydroxy-2-[(5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-6-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/624a9920-85cb-11ee-afda-332d5100155b.jpg "2D Structure of 7-chloro-4-hydroxy-2-[(5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-6-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5601 | 56.01% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7765 | 77.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7958 | 79.58% |
| OATP1B3 inhibitior | + | 0.9048 | 90.48% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8286 | 82.86% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.6534 | 65.34% |
| CYP3A4 substrate | + | 0.6467 | 64.67% |
| CYP2C9 substrate | - | 0.8018 | 80.18% |
| CYP2D6 substrate | - | 0.8063 | 80.63% |
| CYP3A4 inhibition | - | 0.6213 | 62.13% |
| CYP2C9 inhibition | - | 0.6434 | 64.34% |
| CYP2C19 inhibition | - | 0.6878 | 68.78% |
| CYP2D6 inhibition | - | 0.8809 | 88.09% |
| CYP1A2 inhibition | + | 0.5333 | 53.33% |
| CYP2C8 inhibition | + | 0.4580 | 45.80% |
| CYP inhibitory promiscuity | - | 0.5448 | 54.48% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7792 | 77.92% |
| Carcinogenicity (trinary) | Non-required | 0.4858 | 48.58% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.8946 | 89.46% |
| Skin irritation | - | 0.6644 | 66.44% |
| Skin corrosion | - | 0.9212 | 92.12% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7253 | 72.53% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7419 | 74.19% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6003 | 60.03% |
| Acute Oral Toxicity (c) | IV | 0.4230 | 42.30% |
| Estrogen receptor binding | + | 0.8213 | 82.13% |
| Androgen receptor binding | + | 0.5562 | 55.62% |
| Thyroid receptor binding | + | 0.7191 | 71.91% |
| Glucocorticoid receptor binding | + | 0.8299 | 82.99% |
| Aromatase binding | + | 0.6763 | 67.63% |
| PPAR gamma | + | 0.8373 | 83.73% |
| Honey bee toxicity | - | 0.7980 | 79.80% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.27% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.72% | 91.11% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 91.29% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.05% | 95.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.56% | 98.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.24% | 97.25% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.08% | 92.08% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.03% | 96.90% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.54% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.32% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.95% | 94.45% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.03% | 95.58% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.24% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.69% | 95.89% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.17% | 96.37% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 118724833 |
| LOTUS | LTS0031497 |
| wikiData | Q104913954 |