3,5-Dihydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-en-16-one
| Internal ID | b4b0f355-01bb-42f1-b962-d857836946ba |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | 3,5-dihydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-en-16-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O5/c1-11-8-13(22)12-9-15-20(4,26-18(12)25-11)7-6-14-19(2,3)16(23)10-17(24)21(14,15)5/h11,14-17,23-24H,6-10H2,1-5H3 |
| InChI Key | IUVZTUKGYOYDHT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O5 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.94 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| ACon1_001433 |
| CHEBI:182212 |
| AKOS040739721 |
| NCGC00180512-01 |
| NCGC00180512-02! |
| 3,5-Dihydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-en-16-one |
![2D Structure of 3,5-Dihydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-en-16-one](https://plantaedb.com/storage/docs/compounds/2023/11/dcfd6590-7f30-11ee-bf24-29ef391f76e9.jpg "2D Structure of 3,5-Dihydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-en-16-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9556 | 95.56% |
| Caco-2 | + | 0.6667 | 66.67% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7348 | 73.48% |
| OATP2B1 inhibitior | - | 0.8633 | 86.33% |
| OATP1B1 inhibitior | + | 0.8526 | 85.26% |
| OATP1B3 inhibitior | + | 0.9236 | 92.36% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7282 | 72.82% |
| P-glycoprotein inhibitior | - | 0.6981 | 69.81% |
| P-glycoprotein substrate | - | 0.7792 | 77.92% |
| CYP3A4 substrate | + | 0.6292 | 62.92% |
| CYP2C9 substrate | - | 0.7795 | 77.95% |
| CYP2D6 substrate | - | 0.8132 | 81.32% |
| CYP3A4 inhibition | + | 0.5068 | 50.68% |
| CYP2C9 inhibition | - | 0.9215 | 92.15% |
| CYP2C19 inhibition | - | 0.9392 | 93.92% |
| CYP2D6 inhibition | - | 0.9441 | 94.41% |
| CYP1A2 inhibition | - | 0.8073 | 80.73% |
| CYP2C8 inhibition | - | 0.8273 | 82.73% |
| CYP inhibitory promiscuity | - | 0.9343 | 93.43% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5310 | 53.10% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.8548 | 85.48% |
| Skin irritation | + | 0.5373 | 53.73% |
| Skin corrosion | - | 0.9232 | 92.32% |
| Ames mutagenesis | - | 0.6854 | 68.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5332 | 53.32% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5342 | 53.42% |
| skin sensitisation | - | 0.7358 | 73.58% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6329 | 63.29% |
| Acute Oral Toxicity (c) | III | 0.5594 | 55.94% |
| Estrogen receptor binding | + | 0.6338 | 63.38% |
| Androgen receptor binding | + | 0.5879 | 58.79% |
| Thyroid receptor binding | + | 0.6244 | 62.44% |
| Glucocorticoid receptor binding | + | 0.8310 | 83.10% |
| Aromatase binding | + | 0.5260 | 52.60% |
| PPAR gamma | + | 0.5822 | 58.22% |
| Honey bee toxicity | - | 0.7945 | 79.45% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9762 | 97.62% |
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 | 91.21% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.89% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.61% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.56% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.83% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.66% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.12% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.60% | 89.05% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.20% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.68% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.36% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.18% | 97.25% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.65% | 97.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.50% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.34% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.95% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23986015 |
| LOTUS | LTS0225627 |
| wikiData | Q104169150 |