(1S,5aR,9aS,9bR)-1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one
| Internal ID | 5d384fe4-4cc2-48fd-8e6c-62c7761cfb91 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (1S,5aR,9aS,9bR)-1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H18O3/c1-14(2)6-5-10(15)12-9(14)4-3-8-7-17-13(16)11(8)12/h3,5-6,9,11-13,16H,4,7H2,1-2H3/t9-,11+,12-,13+/m1/s1 |
| InChI Key | RBUVATMDYDGAJH-MGAJPHDKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H18O3 |
| Molecular Weight | 234.29 g/mol |
| Exact Mass | 234.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.68 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 124869-07-4 |
| (1S,5aR,9aS,9bR)-1-Hydroxy-6,6-dimethyl-3,5,5a,6,9a,9b-hexahydronaphtho[1,2-c]furan-9(1H)-one |
| Naphtho[1,2-c]furan-9(1H)-one, 3,5,5a,6,9a,9b-hexahydro-1-hydroxy-6,6-dimethyl-, [1S-(1I+/-,5aI(2),9aI+/-,9bI(2))]- |
![2D Structure of (1S,5aR,9aS,9bR)-1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/fea406d0-85f0-11ee-94d1-29c6d71ae318.jpg "2D Structure of (1S,5aR,9aS,9bR)-1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.7629 | 76.29% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8369 | 83.69% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9282 | 92.82% |
| OATP1B3 inhibitior | + | 0.9567 | 95.67% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8723 | 87.23% |
| P-glycoprotein inhibitior | - | 0.9081 | 90.81% |
| P-glycoprotein substrate | - | 0.8251 | 82.51% |
| CYP3A4 substrate | + | 0.5918 | 59.18% |
| CYP2C9 substrate | - | 0.8270 | 82.70% |
| CYP2D6 substrate | - | 0.8686 | 86.86% |
| CYP3A4 inhibition | - | 0.8437 | 84.37% |
| CYP2C9 inhibition | - | 0.6862 | 68.62% |
| CYP2C19 inhibition | - | 0.6833 | 68.33% |
| CYP2D6 inhibition | - | 0.8366 | 83.66% |
| CYP1A2 inhibition | - | 0.6379 | 63.79% |
| CYP2C8 inhibition | - | 0.9105 | 91.05% |
| CYP inhibitory promiscuity | - | 0.5670 | 56.70% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5764 | 57.64% |
| Eye corrosion | - | 0.9617 | 96.17% |
| Eye irritation | - | 0.8925 | 89.25% |
| Skin irritation | - | 0.6637 | 66.37% |
| Skin corrosion | - | 0.9160 | 91.60% |
| Ames mutagenesis | + | 0.6163 | 61.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4938 | 49.38% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6408 | 64.08% |
| skin sensitisation | - | 0.6430 | 64.30% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5440 | 54.40% |
| Acute Oral Toxicity (c) | III | 0.6243 | 62.43% |
| Estrogen receptor binding | - | 0.5687 | 56.87% |
| Androgen receptor binding | + | 0.5836 | 58.36% |
| Thyroid receptor binding | - | 0.5440 | 54.40% |
| Glucocorticoid receptor binding | - | 0.6342 | 63.42% |
| Aromatase binding | - | 0.9000 | 90.00% |
| PPAR gamma | - | 0.5234 | 52.34% |
| Honey bee toxicity | - | 0.8696 | 86.96% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9878 | 98.78% |
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 | 95.19% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.90% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.41% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.77% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.61% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.26% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.71% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.05% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.37% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.53% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.66% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.15% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.87% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.17% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14433064 |
| LOTUS | LTS0054816 |
| wikiData | Q77497556 |