[(1S,2R,4R,11S,14S,15S,20S)-1,15,19,19-tetramethyl-7-oxo-8-oxapentacyclo[12.8.0.02,11.05,9.015,20]docosa-5,9-dien-4-yl] acetate
| Internal ID | 64acbe84-e607-4ea3-b5af-5f91cc7581a4 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | [(1S,2R,4R,11S,14S,15S,20S)-1,15,19,19-tetramethyl-7-oxo-8-oxapentacyclo[12.8.0.02,11.05,9.015,20]docosa-5,9-dien-4-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C(CCC3C2(CCC4C3(CCCC4(C)C)C)C)C=C5C1=CC(=O)O5 |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCCC4(C)C)C)C)C=C5C1=CC(=O)O5 |
| InChI | InChI=1S/C27H38O4/c1-16(28)30-21-15-19-17(13-20-18(21)14-24(29)31-20)7-8-23-26(19,4)12-9-22-25(2,3)10-6-11-27(22,23)5/h13-14,17,19,21-23H,6-12,15H2,1-5H3/t17-,19-,21-,22+,23+,26+,27+/m1/s1 |
| InChI Key | HDUHQRZQZSJHJW-TXPFAKEZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38O4 |
| Molecular Weight | 426.60 g/mol |
| Exact Mass | 426.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 5.96 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 145038-57-9 |
| (4aS,4bS,6aS,11R,12aR,12bS,14aS)-11-(Acetyloxy)-1,2,3,4,4a,4b,5,6,6a,11,12,12a,12b,13,14,14a-hexadecahydro-1,1,4a,12b-tetramethyl-9H-phenanthro[1a(2),2a(2):5,6]cyclohepta[1,2-b]furan-9-one |
![2D Structure of [(1S,2R,4R,11S,14S,15S,20S)-1,15,19,19-tetramethyl-7-oxo-8-oxapentacyclo[12.8.0.02,11.05,9.015,20]docosa-5,9-dien-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2f5ddb80-8712-11ee-aa5d-1ba394e0d613.jpg "2D Structure of [(1S,2R,4R,11S,14S,15S,20S)-1,15,19,19-tetramethyl-7-oxo-8-oxapentacyclo[12.8.0.02,11.05,9.015,20]docosa-5,9-dien-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | - | 0.5456 | 54.56% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7269 | 72.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8171 | 81.71% |
| OATP1B3 inhibitior | + | 0.8528 | 85.28% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9798 | 97.98% |
| P-glycoprotein inhibitior | + | 0.6801 | 68.01% |
| P-glycoprotein substrate | - | 0.7463 | 74.63% |
| CYP3A4 substrate | + | 0.7024 | 70.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9062 | 90.62% |
| CYP3A4 inhibition | - | 0.8176 | 81.76% |
| CYP2C9 inhibition | - | 0.6449 | 64.49% |
| CYP2C19 inhibition | - | 0.7444 | 74.44% |
| CYP2D6 inhibition | - | 0.9388 | 93.88% |
| CYP1A2 inhibition | - | 0.6839 | 68.39% |
| CYP2C8 inhibition | + | 0.5729 | 57.29% |
| CYP inhibitory promiscuity | - | 0.8607 | 86.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5833 | 58.33% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.9156 | 91.56% |
| Skin irritation | - | 0.5878 | 58.78% |
| Skin corrosion | - | 0.9190 | 91.90% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8328 | 83.28% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7377 | 73.77% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7368 | 73.68% |
| Acute Oral Toxicity (c) | III | 0.5796 | 57.96% |
| Estrogen receptor binding | + | 0.8861 | 88.61% |
| Androgen receptor binding | + | 0.6628 | 66.28% |
| Thyroid receptor binding | + | 0.6392 | 63.92% |
| Glucocorticoid receptor binding | + | 0.8607 | 86.07% |
| Aromatase binding | + | 0.7337 | 73.37% |
| PPAR gamma | + | 0.7015 | 70.15% |
| Honey bee toxicity | - | 0.7410 | 74.10% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5817 | 58.17% |
| Fish aquatic toxicity | + | 0.9964 | 99.64% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.10% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.86% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.14% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.64% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.91% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.17% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.94% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.14% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.96% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.46% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.22% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.68% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.31% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.70% | 100.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.65% | 92.97% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.13% | 95.50% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.05% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.66% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10342429 |
| LOTUS | LTS0234598 |
| wikiData | Q105026554 |