(1R,3aR,9aS)-5-hydroxy-7-methoxy-3a-methyl-1-prop-1-en-2-yl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
| Internal ID | acbc9721-5537-4737-9af0-59f160eec08c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (1R,3aR,9aS)-5-hydroxy-7-methoxy-3a-methyl-1-prop-1-en-2-yl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O4/c1-9(2)10-5-6-17(3)12(10)7-11-15(19)14(20-4)8-13(18)16(11)21-17/h10,12-14,18H,1,5-8H2,2-4H3/t10-,12-,13?,14?,17+/m0/s1 |
| InChI Key | HIYHCUOXLSUVIZ-AHGUWTQQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H24O4 |
| Molecular Weight | 292.40 g/mol |
| Exact Mass | 292.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.37 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1R,3aR,9aS)-5-hydroxy-7-methoxy-3a-methyl-1-prop-1-en-2-yl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/d318c4f0-7ed8-11ee-b2a4-c9aa761c10b2.jpg "2D Structure of (1R,3aR,9aS)-5-hydroxy-7-methoxy-3a-methyl-1-prop-1-en-2-yl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9844 | 98.44% |
| Caco-2 | + | 0.6932 | 69.32% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6083 | 60.83% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.9105 | 91.05% |
| OATP1B3 inhibitior | + | 0.9515 | 95.15% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8865 | 88.65% |
| P-glycoprotein inhibitior | - | 0.8061 | 80.61% |
| P-glycoprotein substrate | - | 0.7514 | 75.14% |
| CYP3A4 substrate | + | 0.6462 | 64.62% |
| CYP2C9 substrate | - | 0.7896 | 78.96% |
| CYP2D6 substrate | - | 0.8615 | 86.15% |
| CYP3A4 inhibition | - | 0.6915 | 69.15% |
| CYP2C9 inhibition | - | 0.8829 | 88.29% |
| CYP2C19 inhibition | - | 0.8098 | 80.98% |
| CYP2D6 inhibition | - | 0.9341 | 93.41% |
| CYP1A2 inhibition | - | 0.5622 | 56.22% |
| CYP2C8 inhibition | - | 0.6410 | 64.10% |
| CYP inhibitory promiscuity | - | 0.9329 | 93.29% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6345 | 63.45% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.8113 | 81.13% |
| Skin irritation | + | 0.5812 | 58.12% |
| Skin corrosion | - | 0.9336 | 93.36% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6133 | 61.33% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5005 | 50.05% |
| skin sensitisation | - | 0.8333 | 83.33% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.8206 | 82.06% |
| Acute Oral Toxicity (c) | III | 0.3833 | 38.33% |
| Estrogen receptor binding | + | 0.7073 | 70.73% |
| Androgen receptor binding | + | 0.5963 | 59.63% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7395 | 73.95% |
| Aromatase binding | - | 0.6976 | 69.76% |
| PPAR gamma | - | 0.5453 | 54.53% |
| Honey bee toxicity | - | 0.6502 | 65.02% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9525 | 95.25% |
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 | 97.27% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.32% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.84% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.47% | 97.25% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.41% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.19% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.66% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.49% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.21% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.44% | 96.95% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.59% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.25% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.82% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.82% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.34% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.65% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.62% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.24% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.32% | 92.94% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.17% | 97.33% |
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 | 162866775 |
| LOTUS | LTS0050770 |
| wikiData | Q105029106 |