6-(1,3-Benzodioxol-5-yl)-4,8-dihydroxy-7-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one
| Internal ID | b7e6bdf2-7dda-481b-be8e-a2a942b51134 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | 6-(1,3-benzodioxol-5-yl)-4,8-dihydroxy-7-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one |
| SMILES (Canonical) | CC1C(C2C(C(=O)CC1(C2O)CC=C)O)C3=CC4=C(C=C3)OCO4 |
| SMILES (Isomeric) | CC1C(C2C(C(=O)CC1(C2O)CC=C)O)C3=CC4=C(C=C3)OCO4 |
| InChI | InChI=1S/C19H22O5/c1-3-6-19-8-12(20)17(21)16(18(19)22)15(10(19)2)11-4-5-13-14(7-11)24-9-23-13/h3-5,7,10,15-18,21-22H,1,6,8-9H2,2H3 |
| InChI Key | FBPLISOOTGTZGY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O5 |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.02 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 6-(1,3-Benzodioxol-5-yl)-4,8-dihydroxy-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-48-dihydroxy-7-methyl-1-prop-2-enylbicyclo321octan-3-one.jpg "2D Structure of 6-(1,3-Benzodioxol-5-yl)-4,8-dihydroxy-7-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9843 | 98.43% |
| Caco-2 | - | 0.6371 | 63.71% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6760 | 67.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8956 | 89.56% |
| OATP1B3 inhibitior | + | 0.9093 | 90.93% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5916 | 59.16% |
| P-glycoprotein inhibitior | - | 0.8192 | 81.92% |
| P-glycoprotein substrate | - | 0.8512 | 85.12% |
| CYP3A4 substrate | + | 0.5348 | 53.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7790 | 77.90% |
| CYP3A4 inhibition | + | 0.5608 | 56.08% |
| CYP2C9 inhibition | - | 0.6483 | 64.83% |
| CYP2C19 inhibition | - | 0.6159 | 61.59% |
| CYP2D6 inhibition | - | 0.8774 | 87.74% |
| CYP1A2 inhibition | - | 0.8374 | 83.74% |
| CYP2C8 inhibition | - | 0.8671 | 86.71% |
| CYP inhibitory promiscuity | + | 0.5382 | 53.82% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5542 | 55.42% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9640 | 96.40% |
| Skin irritation | - | 0.6996 | 69.96% |
| Skin corrosion | - | 0.8913 | 89.13% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5186 | 51.86% |
| Micronuclear | + | 0.5692 | 56.92% |
| Hepatotoxicity | + | 0.6630 | 66.30% |
| skin sensitisation | - | 0.7019 | 70.19% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6558 | 65.58% |
| Acute Oral Toxicity (c) | III | 0.5419 | 54.19% |
| Estrogen receptor binding | + | 0.7341 | 73.41% |
| Androgen receptor binding | + | 0.6719 | 67.19% |
| Thyroid receptor binding | - | 0.5481 | 54.81% |
| Glucocorticoid receptor binding | + | 0.6548 | 65.48% |
| Aromatase binding | + | 0.6252 | 62.52% |
| PPAR gamma | + | 0.5685 | 56.85% |
| Honey bee toxicity | - | 0.8764 | 87.64% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9868 | 98.68% |
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 | 97.74% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.86% | 96.77% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 95.79% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.73% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.53% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.76% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.01% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.31% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.14% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.26% | 93.40% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 89.17% | 86.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.07% | 86.33% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 86.66% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.93% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.87% | 92.62% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.66% | 90.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.11% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.79% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.56% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.21% | 85.14% |
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| PubChem | 162950614 |
| LOTUS | LTS0046328 |
| wikiData | Q103818865 |