3-[5-(2,5-Dihydroxyphenyl)-3-hydroxy-3-methylpent-4-enyl]-6-hydroxy-2,4-dimethylbenzaldehyde
| Internal ID | 529726cc-3fb0-4408-ac9e-a9c365f14f94 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-[5-(2,5-dihydroxyphenyl)-3-hydroxy-3-methylpent-4-enyl]-6-hydroxy-2,4-dimethylbenzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24O5/c1-13-10-20(25)18(12-22)14(2)17(13)7-9-21(3,26)8-6-15-11-16(23)4-5-19(15)24/h4-6,8,10-12,23-26H,7,9H2,1-3H3 |
| InChI Key | KIRQMFOOLNMKGC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O5 |
| Molecular Weight | 356.40 g/mol |
| Exact Mass | 356.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-[5-(2,5-Dihydroxyphenyl)-3-hydroxy-3-methylpent-4-enyl]-6-hydroxy-2,4-dimethylbenzaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/3-5-25-dihydroxyphenyl-3-hydroxy-3-methylpent-4-enyl-6-hydroxy-24-dimethylbenzaldehyde.jpg "2D Structure of 3-[5-(2,5-Dihydroxyphenyl)-3-hydroxy-3-methylpent-4-enyl]-6-hydroxy-2,4-dimethylbenzaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.6510 | 65.10% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8291 | 82.91% |
| OATP2B1 inhibitior | - | 0.7089 | 70.89% |
| OATP1B1 inhibitior | + | 0.7618 | 76.18% |
| OATP1B3 inhibitior | + | 0.9375 | 93.75% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8567 | 85.67% |
| P-glycoprotein inhibitior | - | 0.7902 | 79.02% |
| P-glycoprotein substrate | - | 0.6458 | 64.58% |
| CYP3A4 substrate | + | 0.5164 | 51.64% |
| CYP2C9 substrate | - | 0.8050 | 80.50% |
| CYP2D6 substrate | - | 0.8225 | 82.25% |
| CYP3A4 inhibition | - | 0.6021 | 60.21% |
| CYP2C9 inhibition | - | 0.7019 | 70.19% |
| CYP2C19 inhibition | - | 0.8027 | 80.27% |
| CYP2D6 inhibition | - | 0.8985 | 89.85% |
| CYP1A2 inhibition | - | 0.5153 | 51.53% |
| CYP2C8 inhibition | + | 0.6454 | 64.54% |
| CYP inhibitory promiscuity | - | 0.7544 | 75.44% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7939 | 79.39% |
| Carcinogenicity (trinary) | Non-required | 0.6496 | 64.96% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.6316 | 63.16% |
| Skin irritation | - | 0.6860 | 68.60% |
| Skin corrosion | - | 0.9264 | 92.64% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7057 | 70.57% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5551 | 55.51% |
| skin sensitisation | - | 0.6370 | 63.70% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6312 | 63.12% |
| Acute Oral Toxicity (c) | III | 0.7548 | 75.48% |
| Estrogen receptor binding | + | 0.9483 | 94.83% |
| Androgen receptor binding | + | 0.6835 | 68.35% |
| Thyroid receptor binding | + | 0.8139 | 81.39% |
| Glucocorticoid receptor binding | + | 0.8550 | 85.50% |
| Aromatase binding | + | 0.7843 | 78.43% |
| PPAR gamma | + | 0.8518 | 85.18% |
| Honey bee toxicity | - | 0.8436 | 84.36% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9931 | 99.31% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 98.22% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.18% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.47% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.34% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.80% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.18% | 86.33% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.56% | 90.93% |
| CHEMBL3194 | P02766 | Transthyretin | 85.32% | 90.71% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.55% | 99.35% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.52% | 89.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.47% | 80.78% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.23% | 89.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.64% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.01% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85140409 |
| LOTUS | LTS0134250 |
| wikiData | Q105141655 |