2-[5-chloro-8b-(3,5-dihydroxy-5,6-dimethyl-4-oxooxan-2-yl)oxy-1-hydroxy-1H-cyclopenta[a]inden-7-yl]acetonitrile
| Internal ID | c49c9122-f0ec-47bb-9c95-c219bb45313b |
| Taxonomy | Benzenoids > Indenes and isoindenes |
| IUPAC Name | 2-[5-chloro-8b-(3,5-dihydroxy-5,6-dimethyl-4-oxooxan-2-yl)oxy-1-hydroxy-1H-cyclopenta[a]inden-7-yl]acetonitrile |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H20ClNO6/c1-10-20(2,27)18(26)17(25)19(28-10)29-21-12(3-4-16(21)24)9-13-14(21)7-11(5-6-23)8-15(13)22/h3-4,7-10,16-17,19,24-25,27H,5H2,1-2H3 |
| InChI Key | YQLQWGVOWKPLFR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20ClNO6 |
| Molecular Weight | 417.80 g/mol |
| Exact Mass | 417.0979151 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.37 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-[5-chloro-8b-(3,5-dihydroxy-5,6-dimethyl-4-oxooxan-2-yl)oxy-1-hydroxy-1H-cyclopenta[a]inden-7-yl]acetonitrile](https://plantaedb.com/storage/docs/compounds/2023/11/f07d8210-807b-11ee-b674-758e56b5ddb4.jpg "2D Structure of 2-[5-chloro-8b-(3,5-dihydroxy-5,6-dimethyl-4-oxooxan-2-yl)oxy-1-hydroxy-1H-cyclopenta[a]inden-7-yl]acetonitrile")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9752 | 97.52% |
| Caco-2 | - | 0.7044 | 70.44% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5652 | 56.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8096 | 80.96% |
| OATP1B3 inhibitior | + | 0.9012 | 90.12% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9155 | 91.55% |
| P-glycoprotein inhibitior | - | 0.6692 | 66.92% |
| P-glycoprotein substrate | - | 0.5910 | 59.10% |
| CYP3A4 substrate | + | 0.7088 | 70.88% |
| CYP2C9 substrate | - | 0.8107 | 81.07% |
| CYP2D6 substrate | - | 0.8314 | 83.14% |
| CYP3A4 inhibition | - | 0.5848 | 58.48% |
| CYP2C9 inhibition | + | 0.5053 | 50.53% |
| CYP2C19 inhibition | + | 0.5161 | 51.61% |
| CYP2D6 inhibition | - | 0.7711 | 77.11% |
| CYP1A2 inhibition | - | 0.5738 | 57.38% |
| CYP2C8 inhibition | - | 0.5822 | 58.22% |
| CYP inhibitory promiscuity | + | 0.8921 | 89.21% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8319 | 83.19% |
| Carcinogenicity (trinary) | Danger | 0.5316 | 53.16% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.9550 | 95.50% |
| Skin irritation | - | 0.6993 | 69.93% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5531 | 55.31% |
| Micronuclear | + | 0.5733 | 57.33% |
| Hepatotoxicity | + | 0.5802 | 58.02% |
| skin sensitisation | - | 0.7512 | 75.12% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6796 | 67.96% |
| Acute Oral Toxicity (c) | III | 0.4504 | 45.04% |
| Estrogen receptor binding | + | 0.7331 | 73.31% |
| Androgen receptor binding | + | 0.6301 | 63.01% |
| Thyroid receptor binding | + | 0.7174 | 71.74% |
| Glucocorticoid receptor binding | + | 0.7273 | 72.73% |
| Aromatase binding | + | 0.7087 | 70.87% |
| PPAR gamma | + | 0.7456 | 74.56% |
| Honey bee toxicity | - | 0.6687 | 66.87% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5650 | 56.50% |
| Fish aquatic toxicity | + | 0.9698 | 96.98% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.48% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.09% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.14% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.57% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.99% | 94.80% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.97% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.72% | 96.77% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.51% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.89% | 94.73% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 86.41% | 97.78% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.79% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.67% | 97.14% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.61% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.41% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.35% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.26% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.83% | 90.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.40% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.26% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73050669 |
| LOTUS | LTS0148364 |
| wikiData | Q104201975 |