[3-formyl-4-[3-(3-hydroxy-4-methylphenyl)-3-oxopropyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
| Internal ID | 3df7c9e9-98cc-46ea-93ea-62345693590b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [3-formyl-4-[3-(3-hydroxy-4-methylphenyl)-3-oxopropyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H38O5/c1-17-8-9-19(14-21(17)31)20(30)10-11-23-26(5,16-28)15-22(32-18(2)29)24-25(3,4)12-7-13-27(23,24)6/h8-9,14,16,22-24,31H,7,10-13,15H2,1-6H3 |
| InChI Key | JXMWXFSVMMJDHJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38O5 |
| Molecular Weight | 442.60 g/mol |
| Exact Mass | 442.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.65 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [3-formyl-4-[3-(3-hydroxy-4-methylphenyl)-3-oxopropyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/baa97cc0-7fc7-11ee-86c3-bda54a620066.jpg "2D Structure of [3-formyl-4-[3-(3-hydroxy-4-methylphenyl)-3-oxopropyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | - | 0.5397 | 53.97% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.9083 | 90.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8543 | 85.43% |
| OATP1B3 inhibitior | + | 0.8922 | 89.22% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8799 | 87.99% |
| P-glycoprotein inhibitior | + | 0.7118 | 71.18% |
| P-glycoprotein substrate | - | 0.5839 | 58.39% |
| CYP3A4 substrate | + | 0.6615 | 66.15% |
| CYP2C9 substrate | - | 0.5773 | 57.73% |
| CYP2D6 substrate | - | 0.8423 | 84.23% |
| CYP3A4 inhibition | - | 0.7501 | 75.01% |
| CYP2C9 inhibition | - | 0.7128 | 71.28% |
| CYP2C19 inhibition | - | 0.9018 | 90.18% |
| CYP2D6 inhibition | - | 0.9522 | 95.22% |
| CYP1A2 inhibition | - | 0.7728 | 77.28% |
| CYP2C8 inhibition | + | 0.7512 | 75.12% |
| CYP inhibitory promiscuity | - | 0.9342 | 93.42% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8611 | 86.11% |
| Carcinogenicity (trinary) | Non-required | 0.7044 | 70.44% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9393 | 93.93% |
| Skin irritation | - | 0.6985 | 69.85% |
| Skin corrosion | - | 0.9749 | 97.49% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7029 | 70.29% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6806 | 68.06% |
| skin sensitisation | - | 0.8949 | 89.49% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7373 | 73.73% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7897 | 78.97% |
| Acute Oral Toxicity (c) | III | 0.7060 | 70.60% |
| Estrogen receptor binding | + | 0.8848 | 88.48% |
| Androgen receptor binding | + | 0.6410 | 64.10% |
| Thyroid receptor binding | + | 0.7846 | 78.46% |
| Glucocorticoid receptor binding | + | 0.8439 | 84.39% |
| Aromatase binding | + | 0.7931 | 79.31% |
| PPAR gamma | + | 0.6514 | 65.14% |
| Honey bee toxicity | - | 0.8470 | 84.70% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| 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 | 98.92% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.93% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.03% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.95% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.34% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.27% | 90.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 87.51% | 90.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.95% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.74% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.27% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.96% | 91.49% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.69% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.10% | 94.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.27% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.18% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.44% | 92.94% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.02% | 93.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 73803693 |
| LOTUS | LTS0098185 |
| wikiData | Q105136656 |