6-(1,3-Benzodioxol-5-yl)-8-hydroxy-4-methoxy-7-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one
| Internal ID | a6013186-f5f5-42ba-ba3b-61cc826b0f07 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | 6-(1,3-benzodioxol-5-yl)-8-hydroxy-4-methoxy-7-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one |
| SMILES (Canonical) | CC1C(C2C(C(=O)CC1(C2O)CC=C)OC)C3=CC4=C(C=C3)OCO4 |
| SMILES (Isomeric) | CC1C(C2C(C(=O)CC1(C2O)CC=C)OC)C3=CC4=C(C=C3)OCO4 |
| InChI | InChI=1S/C20H24O5/c1-4-7-20-9-13(21)18(23-3)17(19(20)22)16(11(20)2)12-5-6-14-15(8-12)25-10-24-14/h4-6,8,11,16-19,22H,1,7,9-10H2,2-3H3 |
| InChI Key | ATQYAMMIMBVFCS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O5 |
| Molecular Weight | 344.40 g/mol |
| Exact Mass | 344.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.68 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 6-(1,3-Benzodioxol-5-yl)-8-hydroxy-4-methoxy-7-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/6-13-benzodioxol-5-yl-8-hydroxy-4-methoxy-7-methyl-1-prop-2-enylbicyclo321octan-3-one.jpg "2D Structure of 6-(1,3-Benzodioxol-5-yl)-8-hydroxy-4-methoxy-7-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7125 | 71.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8948 | 89.48% |
| OATP1B3 inhibitior | + | 0.8394 | 83.94% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7660 | 76.60% |
| P-glycoprotein inhibitior | - | 0.6969 | 69.69% |
| P-glycoprotein substrate | - | 0.7948 | 79.48% |
| CYP3A4 substrate | + | 0.5744 | 57.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7933 | 79.33% |
| CYP3A4 inhibition | + | 0.9017 | 90.17% |
| CYP2C9 inhibition | - | 0.5590 | 55.90% |
| CYP2C19 inhibition | + | 0.5102 | 51.02% |
| CYP2D6 inhibition | - | 0.8708 | 87.08% |
| CYP1A2 inhibition | - | 0.8843 | 88.43% |
| CYP2C8 inhibition | - | 0.8370 | 83.70% |
| CYP inhibitory promiscuity | + | 0.5936 | 59.36% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5285 | 52.85% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9772 | 97.72% |
| Skin irritation | - | 0.7454 | 74.54% |
| Skin corrosion | - | 0.9226 | 92.26% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4598 | 45.98% |
| Micronuclear | - | 0.5041 | 50.41% |
| Hepatotoxicity | + | 0.5328 | 53.28% |
| skin sensitisation | - | 0.6917 | 69.17% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.7434 | 74.34% |
| Acute Oral Toxicity (c) | III | 0.3643 | 36.43% |
| Estrogen receptor binding | + | 0.7499 | 74.99% |
| Androgen receptor binding | + | 0.6576 | 65.76% |
| Thyroid receptor binding | - | 0.5661 | 56.61% |
| Glucocorticoid receptor binding | + | 0.7073 | 70.73% |
| Aromatase binding | + | 0.5886 | 58.86% |
| PPAR gamma | - | 0.5105 | 51.05% |
| Honey bee toxicity | - | 0.8061 | 80.61% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9856 | 98.56% |
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 | 98.92% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.47% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.36% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 95.82% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.81% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.66% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.29% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.34% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.71% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.19% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.03% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.73% | 85.14% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.59% | 86.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.04% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.71% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.64% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.14% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.81% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.70% | 96.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.38% | 90.24% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.34% | 96.00% |
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| PubChem | 162908914 |
| LOTUS | LTS0178429 |
| wikiData | Q103816415 |