4-Hydroxy-9,19,19-trimethyl-8,18-dioxapentacyclo[10.5.2.01,13.02,7.09,13]nonadeca-2(7),3,5,16-tetraene-16-carbaldehyde
| Internal ID | 7c9b7358-1906-49dc-9843-d2bab1703163 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | 4-hydroxy-9,19,19-trimethyl-8,18-dioxapentacyclo[10.5.2.01,13.02,7.09,13]nonadeca-2(7),3,5,16-tetraene-16-carbaldehyde |
| SMILES (Canonical) | CC1(C2CCC3(C24CCC(=CC4(O1)C5=C(O3)C=CC(=C5)O)C=O)C)C |
| SMILES (Isomeric) | CC1(C2CCC3(C24CCC(=CC4(O1)C5=C(O3)C=CC(=C5)O)C=O)C)C |
| InChI | InChI=1S/C21H24O4/c1-18(2)17-7-8-19(3)20(17)9-6-13(12-22)11-21(20,25-18)15-10-14(23)4-5-16(15)24-19/h4-5,10-12,17,23H,6-9H2,1-3H3 |
| InChI Key | PXYOBXAVEVGYNT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O4 |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.86 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4-Hydroxy-9,19,19-trimethyl-8,18-dioxapentacyclo[10.5.2.01,13.02,7.09,13]nonadeca-2(7),3,5,16-tetraene-16-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/575ff700-84c7-11ee-af2f-8db35733e948.jpg "2D Structure of 4-Hydroxy-9,19,19-trimethyl-8,18-dioxapentacyclo[10.5.2.01,13.02,7.09,13]nonadeca-2(7),3,5,16-tetraene-16-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.6271 | 62.71% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8133 | 81.33% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.7259 | 72.59% |
| OATP1B3 inhibitior | + | 0.9317 | 93.17% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.6867 | 68.67% |
| P-glycoprotein inhibitior | - | 0.8393 | 83.93% |
| P-glycoprotein substrate | - | 0.6793 | 67.93% |
| CYP3A4 substrate | + | 0.6515 | 65.15% |
| CYP2C9 substrate | - | 0.7984 | 79.84% |
| CYP2D6 substrate | - | 0.7484 | 74.84% |
| CYP3A4 inhibition | - | 0.5658 | 56.58% |
| CYP2C9 inhibition | - | 0.6899 | 68.99% |
| CYP2C19 inhibition | - | 0.6383 | 63.83% |
| CYP2D6 inhibition | - | 0.8164 | 81.64% |
| CYP1A2 inhibition | + | 0.6344 | 63.44% |
| CYP2C8 inhibition | + | 0.7724 | 77.24% |
| CYP inhibitory promiscuity | - | 0.7334 | 73.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5894 | 58.94% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9126 | 91.26% |
| Skin irritation | - | 0.6697 | 66.97% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3763 | 37.63% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6959 | 69.59% |
| skin sensitisation | - | 0.7312 | 73.12% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6109 | 61.09% |
| Acute Oral Toxicity (c) | III | 0.4963 | 49.63% |
| Estrogen receptor binding | + | 0.8915 | 89.15% |
| Androgen receptor binding | + | 0.7621 | 76.21% |
| Thyroid receptor binding | + | 0.6997 | 69.97% |
| Glucocorticoid receptor binding | + | 0.6936 | 69.36% |
| Aromatase binding | + | 0.8377 | 83.77% |
| PPAR gamma | + | 0.6601 | 66.01% |
| Honey bee toxicity | - | 0.8951 | 89.51% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9915 | 99.15% |
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 | 98.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.06% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.57% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.93% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.86% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.84% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.13% | 93.40% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.61% | 99.35% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.92% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.19% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.85% | 98.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.64% | 97.93% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.32% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.23% | 92.94% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.71% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.43% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.27% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163064744 |
| LOTUS | LTS0112668 |
| wikiData | Q104195541 |