5-Hydroxy-7-methoxy-1-(2-methoxypropan-2-yl)-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
| Internal ID | 54e48ef0-e68e-4930-ac44-ac76f86f26f9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 5-hydroxy-7-methoxy-1-(2-methoxypropan-2-yl)-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one |
| SMILES (Canonical) | CC12CCC(C1CC3=C(O2)C(CC(C3=O)OC)O)C(C)(C)OC |
| SMILES (Isomeric) | CC12CCC(C1CC3=C(O2)C(CC(C3=O)OC)O)C(C)(C)OC |
| InChI | InChI=1S/C18H28O5/c1-17(2,22-5)11-6-7-18(3)12(11)8-10-15(20)14(21-4)9-13(19)16(10)23-18/h11-14,19H,6-9H2,1-5H3 |
| InChI Key | WMBLMIONLZYJFU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H28O5 |
| Molecular Weight | 324.40 g/mol |
| Exact Mass | 324.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 2.22 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 5-Hydroxy-7-methoxy-1-(2-methoxypropan-2-yl)-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/b5532a40-809a-11ee-be3f-73040e6cd5ec.jpg "2D Structure of 5-Hydroxy-7-methoxy-1-(2-methoxypropan-2-yl)-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | + | 0.7704 | 77.04% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7244 | 72.44% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.9063 | 90.63% |
| OATP1B3 inhibitior | + | 0.9734 | 97.34% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6564 | 65.64% |
| BSEP inhibitior | - | 0.7648 | 76.48% |
| P-glycoprotein inhibitior | - | 0.7464 | 74.64% |
| P-glycoprotein substrate | - | 0.7556 | 75.56% |
| CYP3A4 substrate | + | 0.6658 | 66.58% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8501 | 85.01% |
| CYP3A4 inhibition | - | 0.7410 | 74.10% |
| CYP2C9 inhibition | - | 0.8475 | 84.75% |
| CYP2C19 inhibition | - | 0.7985 | 79.85% |
| CYP2D6 inhibition | - | 0.9149 | 91.49% |
| CYP1A2 inhibition | - | 0.6272 | 62.72% |
| CYP2C8 inhibition | - | 0.6607 | 66.07% |
| CYP inhibitory promiscuity | - | 0.9133 | 91.33% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6268 | 62.68% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.8127 | 81.27% |
| Skin irritation | + | 0.5476 | 54.76% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.7424 | 74.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6974 | 69.74% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5923 | 59.23% |
| skin sensitisation | - | 0.8027 | 80.27% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.6058 | 60.58% |
| Acute Oral Toxicity (c) | III | 0.4055 | 40.55% |
| Estrogen receptor binding | + | 0.7483 | 74.83% |
| Androgen receptor binding | + | 0.5916 | 59.16% |
| Thyroid receptor binding | + | 0.5264 | 52.64% |
| Glucocorticoid receptor binding | + | 0.7769 | 77.69% |
| Aromatase binding | - | 0.6373 | 63.73% |
| PPAR gamma | - | 0.5435 | 54.35% |
| Honey bee toxicity | - | 0.6950 | 69.50% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9317 | 93.17% |
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 | 97.05% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.83% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.87% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.27% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.05% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.14% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.11% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.11% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.85% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.61% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.77% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.68% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.51% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.48% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.80% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.80% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.37% | 82.69% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.66% | 97.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.51% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163065472 |
| LOTUS | LTS0001569 |
| wikiData | Q104200387 |