[(1R,5aS,9R,9aS,9bR)-1-hydroxy-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9-yl] acetate
| Internal ID | 8c3ccd4b-d8a4-4210-9dd8-ae372c690f0d |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [(1R,5aS,9R,9aS,9bR)-1-hydroxy-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC(C2C1(C3C(OC(=O)C3=CC2)O)C)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1CCC([C@H]2[C@]1([C@H]3[C@@H](OC(=O)C3=CC2)O)C)(C)C |
| InChI | InChI=1S/C17H24O5/c1-9(18)21-12-7-8-16(2,3)11-6-5-10-13(17(11,12)4)15(20)22-14(10)19/h5,11-13,15,20H,6-8H2,1-4H3/t11-,12+,13+,15+,17+/m0/s1 |
| InChI Key | CEKDKDCPOVSUBX-VNSSVHEPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H24O5 |
| Molecular Weight | 308.40 g/mol |
| Exact Mass | 308.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.18 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(1R,5aS,9R,9aS,9bR)-1-hydroxy-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/07/1beta-acetoxy-7-drimen-11-ol-1112-lactone.jpg "2D Structure of [(1R,5aS,9R,9aS,9bR)-1-hydroxy-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | + | 0.6690 | 66.90% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7737 | 77.37% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8903 | 89.03% |
| OATP1B3 inhibitior | - | 0.2650 | 26.50% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.8758 | 87.58% |
| P-glycoprotein inhibitior | - | 0.7897 | 78.97% |
| P-glycoprotein substrate | - | 0.8941 | 89.41% |
| CYP3A4 substrate | + | 0.6663 | 66.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8959 | 89.59% |
| CYP3A4 inhibition | - | 0.6586 | 65.86% |
| CYP2C9 inhibition | - | 0.7668 | 76.68% |
| CYP2C19 inhibition | - | 0.8978 | 89.78% |
| CYP2D6 inhibition | - | 0.9567 | 95.67% |
| CYP1A2 inhibition | - | 0.5415 | 54.15% |
| CYP2C8 inhibition | - | 0.6850 | 68.50% |
| CYP inhibitory promiscuity | - | 0.9108 | 91.08% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5411 | 54.11% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9509 | 95.09% |
| Skin irritation | + | 0.5710 | 57.10% |
| Skin corrosion | - | 0.9057 | 90.57% |
| Ames mutagenesis | - | 0.7323 | 73.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4884 | 48.84% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5211 | 52.11% |
| skin sensitisation | - | 0.7599 | 75.99% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6681 | 66.81% |
| Acute Oral Toxicity (c) | III | 0.4187 | 41.87% |
| Estrogen receptor binding | + | 0.7795 | 77.95% |
| Androgen receptor binding | - | 0.4814 | 48.14% |
| Thyroid receptor binding | + | 0.5405 | 54.05% |
| Glucocorticoid receptor binding | - | 0.5969 | 59.69% |
| Aromatase binding | - | 0.6552 | 65.52% |
| PPAR gamma | + | 0.7086 | 70.86% |
| Honey bee toxicity | - | 0.7876 | 78.76% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5350 | 53.50% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 | 96.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.90% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.69% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.10% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.32% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.73% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.69% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.88% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.02% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.24% | 93.04% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.50% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.26% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.80% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.07% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.13% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.08% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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