(1S,2S,5S,7S,10S)-5-hydroxy-1,2,6,6,15-pentamethyl-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),14-dien-13-one
| Internal ID | 6622083b-8d32-4f45-b61a-15b803427b37 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1S,2S,5S,7S,10S)-5-hydroxy-1,2,6,6,15-pentamethyl-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),14-dien-13-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O4/c1-12-10-15(22)14-11-13-6-7-16-19(2,3)17(23)8-9-20(16,4)21(13,5)25-18(14)24-12/h10,13,16-17,23H,6-9,11H2,1-5H3/t13-,16-,17-,20-,21-/m0/s1 |
| InChI Key | RCJJNXSFMKDPPQ-BKRLDNPDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H30O4 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.86 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,2S,5S,7S,10S)-5-hydroxy-1,2,6,6,15-pentamethyl-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),14-dien-13-one](https://plantaedb.com/storage/docs/compounds/2023/11/b9f4a500-855e-11ee-bd83-c367050ddb28.jpg "2D Structure of (1S,2S,5S,7S,10S)-5-hydroxy-1,2,6,6,15-pentamethyl-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),14-dien-13-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9846 | 98.46% |
| Caco-2 | + | 0.8304 | 83.04% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8132 | 81.32% |
| OATP2B1 inhibitior | - | 0.8662 | 86.62% |
| OATP1B1 inhibitior | + | 0.8729 | 87.29% |
| OATP1B3 inhibitior | + | 0.8119 | 81.19% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | - | 0.4907 | 49.07% |
| P-glycoprotein inhibitior | - | 0.6071 | 60.71% |
| P-glycoprotein substrate | - | 0.7600 | 76.00% |
| CYP3A4 substrate | + | 0.6520 | 65.20% |
| CYP2C9 substrate | - | 0.6166 | 61.66% |
| CYP2D6 substrate | - | 0.7855 | 78.55% |
| CYP3A4 inhibition | - | 0.8244 | 82.44% |
| CYP2C9 inhibition | - | 0.8693 | 86.93% |
| CYP2C19 inhibition | - | 0.8607 | 86.07% |
| CYP2D6 inhibition | - | 0.9531 | 95.31% |
| CYP1A2 inhibition | - | 0.5509 | 55.09% |
| CYP2C8 inhibition | - | 0.5917 | 59.17% |
| CYP inhibitory promiscuity | - | 0.9813 | 98.13% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6695 | 66.95% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9419 | 94.19% |
| Skin irritation | - | 0.6235 | 62.35% |
| Skin corrosion | - | 0.9275 | 92.75% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4390 | 43.90% |
| Micronuclear | - | 0.8641 | 86.41% |
| Hepatotoxicity | - | 0.5007 | 50.07% |
| skin sensitisation | - | 0.8618 | 86.18% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7196 | 71.96% |
| Acute Oral Toxicity (c) | III | 0.5296 | 52.96% |
| Estrogen receptor binding | + | 0.8263 | 82.63% |
| Androgen receptor binding | + | 0.6470 | 64.70% |
| Thyroid receptor binding | + | 0.7059 | 70.59% |
| Glucocorticoid receptor binding | + | 0.7911 | 79.11% |
| Aromatase binding | + | 0.7483 | 74.83% |
| PPAR gamma | + | 0.7348 | 73.48% |
| Honey bee toxicity | - | 0.8408 | 84.08% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9862 | 98.62% |
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 | 96.39% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.44% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.65% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.29% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.64% | 94.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.42% | 86.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.55% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.94% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.92% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.30% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.23% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.80% | 97.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.73% | 85.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.51% | 90.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.11% | 92.94% |
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 | 76335680 |
| LOTUS | LTS0007787 |
| wikiData | Q105303818 |