5-Hydroxy-2,6,6,10-tetramethyl-14-penta-1,3-dienyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),14-dien-16-one
| Internal ID | c1eca46f-42fb-4ece-975a-7943da35aa38 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | 5-hydroxy-2,6,6,10-tetramethyl-14-penta-1,3-dienyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),14-dien-16-one |
| SMILES (Canonical) | CC=CC=CC1=CC(=O)C2=C(O1)OC3(CCC4C(C(CCC4(C3C2)C)O)(C)C)C |
| SMILES (Isomeric) | CC=CC=CC1=CC(=O)C2=C(O1)OC3(CCC4C(C(CCC4(C3C2)C)O)(C)C)C |
| InChI | InChI=1S/C25H34O4/c1-6-7-8-9-16-14-18(26)17-15-20-24(4)12-11-21(27)23(2,3)19(24)10-13-25(20,5)29-22(17)28-16/h6-9,14,19-21,27H,10-13,15H2,1-5H3 |
| InChI Key | FOJWCWCXLPXTDX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O4 |
| Molecular Weight | 398.50 g/mol |
| Exact Mass | 398.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.14 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 5-Hydroxy-2,6,6,10-tetramethyl-14-penta-1,3-dienyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),14-dien-16-one](https://plantaedb.com/storage/docs/compounds/2023/11/0b1463b0-86f2-11ee-a9fd-378ea8810056.jpg "2D Structure of 5-Hydroxy-2,6,6,10-tetramethyl-14-penta-1,3-dienyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),14-dien-16-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9888 | 98.88% |
| Caco-2 | + | 0.6196 | 61.96% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8041 | 80.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8766 | 87.66% |
| OATP1B3 inhibitior | + | 0.8118 | 81.18% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | + | 0.9827 | 98.27% |
| P-glycoprotein inhibitior | + | 0.5790 | 57.90% |
| P-glycoprotein substrate | - | 0.6816 | 68.16% |
| CYP3A4 substrate | + | 0.6700 | 67.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8013 | 80.13% |
| CYP3A4 inhibition | - | 0.7619 | 76.19% |
| CYP2C9 inhibition | - | 0.8767 | 87.67% |
| CYP2C19 inhibition | - | 0.8042 | 80.42% |
| CYP2D6 inhibition | - | 0.9475 | 94.75% |
| CYP1A2 inhibition | - | 0.5585 | 55.85% |
| CYP2C8 inhibition | - | 0.5841 | 58.41% |
| CYP inhibitory promiscuity | - | 0.9633 | 96.33% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6213 | 62.13% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9512 | 95.12% |
| Skin irritation | - | 0.6043 | 60.43% |
| Skin corrosion | - | 0.9333 | 93.33% |
| Ames mutagenesis | - | 0.7570 | 75.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8629 | 86.29% |
| Micronuclear | - | 0.8441 | 84.41% |
| Hepatotoxicity | - | 0.6177 | 61.77% |
| skin sensitisation | - | 0.8131 | 81.31% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7764 | 77.64% |
| Acute Oral Toxicity (c) | III | 0.4546 | 45.46% |
| Estrogen receptor binding | + | 0.8119 | 81.19% |
| Androgen receptor binding | + | 0.6875 | 68.75% |
| Thyroid receptor binding | + | 0.6717 | 67.17% |
| Glucocorticoid receptor binding | + | 0.8005 | 80.05% |
| Aromatase binding | + | 0.7797 | 77.97% |
| PPAR gamma | + | 0.7472 | 74.72% |
| Honey bee toxicity | - | 0.8303 | 83.03% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9940 | 99.40% |
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% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.07% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.09% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.95% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.04% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.39% | 85.30% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.76% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.35% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.99% | 93.99% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.58% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.60% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.49% | 97.05% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.95% | 85.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.66% | 90.17% |
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 | 75954692 |
| LOTUS | LTS0211697 |
| wikiData | Q105105355 |