5-(3-Chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl acetate
| Internal ID | 0551b749-85b8-48e3-8925-721f4254906c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes |
| IUPAC Name | [5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl] acetate |
| SMILES (Canonical) | CC1CCC(=O)C(C1(C)CC(C(=CCC2=C(C(=C(C(=C2O)Cl)C)C=O)O)C)OC(=O)C)C |
| SMILES (Isomeric) | CC1CCC(=O)C(C1(C)CC(C(=CCC2=C(C(=C(C(=C2O)Cl)C)C=O)O)C)OC(=O)C)C |
| InChI | InChI=1S/C25H33ClO6/c1-13(7-9-18-23(30)19(12-27)15(3)22(26)24(18)31)21(32-17(5)28)11-25(6)14(2)8-10-20(29)16(25)4/h7,12,14,16,21,30-31H,8-11H2,1-6H3 |
| InChI Key | JIHNIFVHUVCKQA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H33ClO6 |
| Molecular Weight | 465.00 g/mol |
| Exact Mass | 464.1965665 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.32 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| SCHEMBL20819708 |
| DTXSID40702051 |
| 5-(3-Chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9870 | 98.70% |
| Caco-2 | - | 0.6111 | 61.11% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.9008 | 90.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7510 | 75.10% |
| OATP1B3 inhibitior | - | 0.2339 | 23.39% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9756 | 97.56% |
| P-glycoprotein inhibitior | + | 0.6590 | 65.90% |
| P-glycoprotein substrate | - | 0.5408 | 54.08% |
| CYP3A4 substrate | + | 0.6998 | 69.98% |
| CYP2C9 substrate | - | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8782 | 87.82% |
| CYP3A4 inhibition | - | 0.8843 | 88.43% |
| CYP2C9 inhibition | + | 0.5454 | 54.54% |
| CYP2C19 inhibition | - | 0.6372 | 63.72% |
| CYP2D6 inhibition | - | 0.9037 | 90.37% |
| CYP1A2 inhibition | - | 0.7131 | 71.31% |
| CYP2C8 inhibition | + | 0.5602 | 56.02% |
| CYP inhibitory promiscuity | - | 0.7191 | 71.91% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7793 | 77.93% |
| Carcinogenicity (trinary) | Non-required | 0.6641 | 66.41% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9154 | 91.54% |
| Skin irritation | - | 0.6919 | 69.19% |
| Skin corrosion | - | 0.9479 | 94.79% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6443 | 64.43% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5907 | 59.07% |
| skin sensitisation | - | 0.7371 | 73.71% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6352 | 63.52% |
| Acute Oral Toxicity (c) | III | 0.4856 | 48.56% |
| Estrogen receptor binding | + | 0.8536 | 85.36% |
| Androgen receptor binding | + | 0.6624 | 66.24% |
| Thyroid receptor binding | + | 0.6300 | 63.00% |
| Glucocorticoid receptor binding | + | 0.8485 | 84.85% |
| Aromatase binding | + | 0.8020 | 80.20% |
| PPAR gamma | + | 0.8062 | 80.62% |
| Honey bee toxicity | - | 0.7333 | 73.33% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.87% | 91.11% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 94.29% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.18% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.18% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.21% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.96% | 91.19% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 88.51% | 98.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.15% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.41% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.10% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.06% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.18% | 97.09% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 81.13% | 95.27% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.51% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53439631 |
| LOTUS | LTS0049767 |
| wikiData | Q82633852 |