5-Chloro-2,4-dihydroxy-3-[5-(3-hydroxy-1,2,6-trimethyl-5-oxocyclohexyl)-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde
| Internal ID | 12056d06-f7dc-4bf1-a320-6c20c7db49d0 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes |
| IUPAC Name | 5-chloro-2,4-dihydroxy-3-[5-(3-hydroxy-1,2,6-trimethyl-5-oxocyclohexyl)-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde |
| SMILES (Canonical) | CC1C(CC(=O)C(C1(C)C=CC(=CCC2=C(C(=C(C(=C2O)Cl)C)C=O)O)C)C)O |
| SMILES (Isomeric) | CC1C(CC(=O)C(C1(C)C=CC(=CCC2=C(C(=C(C(=C2O)Cl)C)C=O)O)C)C)O |
| InChI | InChI=1S/C23H29ClO5/c1-12(8-9-23(5)14(3)18(26)10-19(27)15(23)4)6-7-16-21(28)17(11-25)13(2)20(24)22(16)29/h6,8-9,11,14-15,18,26,28-29H,7,10H2,1-5H3 |
| InChI Key | BNHRMTPTNRGWNC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H29ClO5 |
| Molecular Weight | 420.90 g/mol |
| Exact Mass | 420.1703517 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.53 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 5-Chloro-2,4-dihydroxy-3-[5-(3-hydroxy-1,2,6-trimethyl-5-oxocyclohexyl)-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/8b3ada40-8189-11ee-951d-056ef5bfcf81.jpg "2D Structure of 5-Chloro-2,4-dihydroxy-3-[5-(3-hydroxy-1,2,6-trimethyl-5-oxocyclohexyl)-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8099 | 80.99% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.7591 | 75.91% |
| OATP1B3 inhibitior | + | 0.9150 | 91.50% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8229 | 82.29% |
| P-glycoprotein inhibitior | - | 0.5389 | 53.89% |
| P-glycoprotein substrate | - | 0.5236 | 52.36% |
| CYP3A4 substrate | + | 0.6825 | 68.25% |
| CYP2C9 substrate | - | 0.8019 | 80.19% |
| CYP2D6 substrate | - | 0.8484 | 84.84% |
| CYP3A4 inhibition | - | 0.8321 | 83.21% |
| CYP2C9 inhibition | + | 0.5718 | 57.18% |
| CYP2C19 inhibition | - | 0.5112 | 51.12% |
| CYP2D6 inhibition | - | 0.8716 | 87.16% |
| CYP1A2 inhibition | - | 0.7343 | 73.43% |
| CYP2C8 inhibition | - | 0.6097 | 60.97% |
| CYP inhibitory promiscuity | + | 0.5766 | 57.66% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7307 | 73.07% |
| Carcinogenicity (trinary) | Non-required | 0.6424 | 64.24% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9648 | 96.48% |
| Skin irritation | - | 0.6430 | 64.30% |
| Skin corrosion | - | 0.9011 | 90.11% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7273 | 72.73% |
| Micronuclear | - | 0.5741 | 57.41% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | + | 0.5069 | 50.69% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7279 | 72.79% |
| Acute Oral Toxicity (c) | III | 0.6004 | 60.04% |
| Estrogen receptor binding | + | 0.8971 | 89.71% |
| Androgen receptor binding | + | 0.7352 | 73.52% |
| Thyroid receptor binding | + | 0.7750 | 77.50% |
| Glucocorticoid receptor binding | + | 0.7931 | 79.31% |
| Aromatase binding | + | 0.7113 | 71.13% |
| PPAR gamma | + | 0.8252 | 82.52% |
| Honey bee toxicity | - | 0.8067 | 80.67% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 | 95.15% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.88% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.55% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.31% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.20% | 89.34% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 91.16% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.72% | 94.73% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 84.72% | 98.11% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.68% | 96.90% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.18% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.80% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.39% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.38% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.32% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.13% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73096214 |
| LOTUS | LTS0194628 |
| wikiData | Q103816874 |