[7-[4-(7-Chloro-1-hydroxy-2-methylundecyl)-2,6-dihydroxyphenyl]-1-(3,5-dihydroxyphenyl)-2-methylundecyl] acetate
| Internal ID | 5829ff83-8ccf-47dc-a81a-91cd203e7eaf |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
| IUPAC Name | [7-[4-(7-chloro-1-hydroxy-2-methylundecyl)-2,6-dihydroxyphenyl]-1-(3,5-dihydroxyphenyl)-2-methylundecyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H59ClO7/c1-6-8-16-28(17-12-10-15-26(4)38(46-27(5)40)30-20-32(41)24-33(42)21-30)36-34(43)22-29(23-35(36)44)37(45)25(3)14-11-13-19-31(39)18-9-7-2/h20-26,28,31,37-38,41-45H,6-19H2,1-5H3 |
| InChI Key | OALOPYYRKWCJGW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H59ClO7 |
| Molecular Weight | 663.30 g/mol |
| Exact Mass | 662.3949319 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 10.90 |
| Atomic LogP (AlogP) | 10.31 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
![2D Structure of [7-[4-(7-Chloro-1-hydroxy-2-methylundecyl)-2,6-dihydroxyphenyl]-1-(3,5-dihydroxyphenyl)-2-methylundecyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a7e1f000-882d-11ee-85de-85d5752c9fad.jpg "2D Structure of [7-[4-(7-Chloro-1-hydroxy-2-methylundecyl)-2,6-dihydroxyphenyl]-1-(3,5-dihydroxyphenyl)-2-methylundecyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9827 | 98.27% |
| Caco-2 | - | 0.8433 | 84.33% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8897 | 88.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8817 | 88.17% |
| OATP1B3 inhibitior | + | 0.8518 | 85.18% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9120 | 91.20% |
| P-glycoprotein inhibitior | + | 0.7336 | 73.36% |
| P-glycoprotein substrate | + | 0.5523 | 55.23% |
| CYP3A4 substrate | + | 0.6123 | 61.23% |
| CYP2C9 substrate | - | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.8100 | 81.00% |
| CYP3A4 inhibition | - | 0.5905 | 59.05% |
| CYP2C9 inhibition | + | 0.5621 | 56.21% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8047 | 80.47% |
| CYP1A2 inhibition | - | 0.5398 | 53.98% |
| CYP2C8 inhibition | + | 0.5059 | 50.59% |
| CYP inhibitory promiscuity | + | 0.6259 | 62.59% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7522 | 75.22% |
| Carcinogenicity (trinary) | Non-required | 0.7239 | 72.39% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9162 | 91.62% |
| Skin irritation | - | 0.7507 | 75.07% |
| Skin corrosion | - | 0.8331 | 83.31% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7668 | 76.68% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5409 | 54.09% |
| skin sensitisation | - | 0.7503 | 75.03% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5159 | 51.59% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.8416 | 84.16% |
| Acute Oral Toxicity (c) | II | 0.3819 | 38.19% |
| Estrogen receptor binding | + | 0.8180 | 81.80% |
| Androgen receptor binding | + | 0.7625 | 76.25% |
| Thyroid receptor binding | - | 0.5465 | 54.65% |
| Glucocorticoid receptor binding | + | 0.7023 | 70.23% |
| Aromatase binding | + | 0.5845 | 58.45% |
| PPAR gamma | + | 0.6343 | 63.43% |
| Honey bee toxicity | - | 0.8838 | 88.38% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.17% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.18% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.33% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.94% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.88% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.62% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.11% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.09% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.66% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.45% | 93.56% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.78% | 97.23% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.97% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.41% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.33% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162816164 |
| LOTUS | LTS0127219 |
| wikiData | Q104193184 |