7-Hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-dione
| Internal ID | 1a93120c-45a5-40ca-9879-a07cacc15f5c |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | 7-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O5/c1-12-10-14(22)13-11-15-19(4,26-17(13)25-12)8-9-21(24)18(2,3)7-6-16(23)20(15,21)5/h6-7,12,15,24H,8-11H2,1-5H3 |
| InChI Key | AXKTZQUAUIMSFK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O5 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.07 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| ACon1_002285 |
| AKOS040739822 |
| NCGC00169989-01 |
| BRD-A20464895-001-01-7 |
![2D Structure of 7-Hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-dione](https://plantaedb.com/storage/docs/compounds/2023/11/666d54a0-860a-11ee-8786-378adf751ab2.jpg "2D Structure of 7-Hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9826 | 98.26% |
| Caco-2 | + | 0.7527 | 75.27% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8462 | 84.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8747 | 87.47% |
| OATP1B3 inhibitior | + | 0.8171 | 81.71% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6071 | 60.71% |
| BSEP inhibitior | + | 0.6524 | 65.24% |
| P-glycoprotein inhibitior | - | 0.5533 | 55.33% |
| P-glycoprotein substrate | - | 0.6701 | 67.01% |
| CYP3A4 substrate | + | 0.6298 | 62.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8801 | 88.01% |
| CYP3A4 inhibition | + | 0.5346 | 53.46% |
| CYP2C9 inhibition | - | 0.8942 | 89.42% |
| CYP2C19 inhibition | - | 0.9252 | 92.52% |
| CYP2D6 inhibition | - | 0.9598 | 95.98% |
| CYP1A2 inhibition | - | 0.8542 | 85.42% |
| CYP2C8 inhibition | - | 0.8904 | 89.04% |
| CYP inhibitory promiscuity | - | 0.9773 | 97.73% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5940 | 59.40% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.8546 | 85.46% |
| Skin irritation | + | 0.5329 | 53.29% |
| Skin corrosion | - | 0.9132 | 91.32% |
| Ames mutagenesis | - | 0.5570 | 55.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5692 | 56.92% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5518 | 55.18% |
| skin sensitisation | - | 0.7322 | 73.22% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7166 | 71.66% |
| Acute Oral Toxicity (c) | III | 0.5383 | 53.83% |
| Estrogen receptor binding | + | 0.6317 | 63.17% |
| Androgen receptor binding | + | 0.6966 | 69.66% |
| Thyroid receptor binding | + | 0.6994 | 69.94% |
| Glucocorticoid receptor binding | + | 0.6943 | 69.43% |
| Aromatase binding | + | 0.5438 | 54.38% |
| PPAR gamma | - | 0.5169 | 51.69% |
| Honey bee toxicity | - | 0.8578 | 85.78% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9880 | 98.80% |
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 | 94.35% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.61% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.30% | 93.40% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.39% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.66% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.13% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.99% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.84% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.78% | 90.17% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.14% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.98% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.94% | 90.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.70% | 95.92% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.16% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.79% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.61% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.44% | 94.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.22% | 86.00% |
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 | 23986039 |
| LOTUS | LTS0196534 |
| wikiData | Q103816520 |