(7R)-4,8-dihydroxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one
| Internal ID | cd55c6af-3479-49ea-997c-3a3159777215 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | (7R)-4,8-dihydroxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24O6/c1-4-5-20-8-12(21)17(22)15(19(20)23)10(2)16(20)11-6-13(24-3)18-14(7-11)25-9-26-18/h4,6-7,10,15-17,19,22-23H,1,5,8-9H2,2-3H3/t10?,15?,16-,17?,19?,20?/m1/s1 |
| InChI Key | OCBRHHMDESBRER-BDMMJYHHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H24O6 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.03 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (7R)-4,8-dihydroxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/e2e99290-8546-11ee-9ee6-89913f767491.jpg "2D Structure of (7R)-4,8-dihydroxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9636 | 96.36% |
| Caco-2 | + | 0.6087 | 60.87% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6475 | 64.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8681 | 86.81% |
| OATP1B3 inhibitior | + | 0.8686 | 86.86% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7219 | 72.19% |
| P-glycoprotein inhibitior | - | 0.8106 | 81.06% |
| P-glycoprotein substrate | - | 0.7590 | 75.90% |
| CYP3A4 substrate | + | 0.6141 | 61.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7486 | 74.86% |
| CYP3A4 inhibition | + | 0.8723 | 87.23% |
| CYP2C9 inhibition | - | 0.5567 | 55.67% |
| CYP2C19 inhibition | - | 0.5530 | 55.30% |
| CYP2D6 inhibition | - | 0.8550 | 85.50% |
| CYP1A2 inhibition | - | 0.8871 | 88.71% |
| CYP2C8 inhibition | - | 0.6645 | 66.45% |
| CYP inhibitory promiscuity | + | 0.7323 | 73.23% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5254 | 52.54% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9406 | 94.06% |
| Skin irritation | - | 0.7689 | 76.89% |
| Skin corrosion | - | 0.9180 | 91.80% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6923 | 69.23% |
| Micronuclear | + | 0.6618 | 66.18% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7119 | 71.19% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5807 | 58.07% |
| Acute Oral Toxicity (c) | III | 0.4956 | 49.56% |
| Estrogen receptor binding | + | 0.7439 | 74.39% |
| Androgen receptor binding | + | 0.6584 | 65.84% |
| Thyroid receptor binding | + | 0.6837 | 68.37% |
| Glucocorticoid receptor binding | + | 0.7793 | 77.93% |
| Aromatase binding | - | 0.5712 | 57.12% |
| PPAR gamma | + | 0.7334 | 73.34% |
| Honey bee toxicity | - | 0.6167 | 61.67% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9686 | 96.86% |
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 | 98.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.03% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.84% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.87% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.87% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.37% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.22% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.97% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.86% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.57% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.98% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.36% | 97.25% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.76% | 96.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.31% | 97.05% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.99% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.58% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.38% | 92.94% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.25% | 86.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.90% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.62% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.20% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.96% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.65% | 100.00% |
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 | 162898246 |
| LOTUS | LTS0025276 |
| wikiData | Q105189269 |