[8-[(4-Hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] 6-methylocta-2,4-dienoate
| Internal ID | e5571a41-cf45-4684-a0e7-a9d2a0542ee6 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | [8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] 6-methylocta-2,4-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H52O6/c1-10-22(2)13-11-12-14-31(37)41-29-17-20-36(9)28-16-15-23(3)27(21-26-32(38)24(4)25(5)40-33(26)39)35(28,8)19-18-30(36)42-34(29,6)7/h11-14,22,27-30,38H,3,10,15-21H2,1-2,4-9H3 |
| InChI Key | ZUXBGHRWQYVZRH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H52O6 |
| Molecular Weight | 580.80 g/mol |
| Exact Mass | 580.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 7.92 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [8-[(4-Hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] 6-methylocta-2,4-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/4b2d6540-7f6e-11ee-a927-17127aad75a1.jpg "2D Structure of [8-[(4-Hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] 6-methylocta-2,4-dienoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | - | 0.7483 | 74.83% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7748 | 77.48% |
| OATP2B1 inhibitior | - | 0.7139 | 71.39% |
| OATP1B1 inhibitior | + | 0.7625 | 76.25% |
| OATP1B3 inhibitior | - | 0.6036 | 60.36% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9491 | 94.91% |
| P-glycoprotein inhibitior | + | 0.8053 | 80.53% |
| P-glycoprotein substrate | + | 0.5211 | 52.11% |
| CYP3A4 substrate | + | 0.7354 | 73.54% |
| CYP2C9 substrate | + | 0.6393 | 63.93% |
| CYP2D6 substrate | - | 0.8860 | 88.60% |
| CYP3A4 inhibition | - | 0.5507 | 55.07% |
| CYP2C9 inhibition | - | 0.6002 | 60.02% |
| CYP2C19 inhibition | + | 0.5173 | 51.73% |
| CYP2D6 inhibition | - | 0.9232 | 92.32% |
| CYP1A2 inhibition | - | 0.5828 | 58.28% |
| CYP2C8 inhibition | + | 0.7827 | 78.27% |
| CYP inhibitory promiscuity | - | 0.8432 | 84.32% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7101 | 71.01% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9298 | 92.98% |
| Skin irritation | - | 0.7016 | 70.16% |
| Skin corrosion | - | 0.9378 | 93.78% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7751 | 77.51% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6033 | 60.33% |
| skin sensitisation | - | 0.7910 | 79.10% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8537 | 85.37% |
| Acute Oral Toxicity (c) | III | 0.4900 | 49.00% |
| Estrogen receptor binding | + | 0.7689 | 76.89% |
| Androgen receptor binding | + | 0.7443 | 74.43% |
| Thyroid receptor binding | + | 0.5465 | 54.65% |
| Glucocorticoid receptor binding | + | 0.8161 | 81.61% |
| Aromatase binding | + | 0.7487 | 74.87% |
| PPAR gamma | + | 0.6729 | 67.29% |
| Honey bee toxicity | - | 0.7143 | 71.43% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5349 | 53.49% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.99% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.00% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.59% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.35% | 89.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.40% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.16% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.58% | 89.34% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.38% | 93.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.96% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.72% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.83% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.46% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.31% | 95.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.36% | 97.28% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.94% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.76% | 96.47% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.53% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.98% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.89% | 96.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.82% | 96.43% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.76% | 99.43% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.59% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76178961 |
| LOTUS | LTS0122029 |
| wikiData | Q104202814 |