Phyllostictone E
| Internal ID | 13c33d81-77cb-4491-a6af-b81630dda674 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (1R,3aR,5S,7R,9aS)-7-hydroxy-1-(2-hydroxypropan-2-yl)-5-methoxy-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26O5/c1-16(2,20)10-5-6-17(3)11(10)7-9-14(19)12(18)8-13(21-4)15(9)22-17/h10-13,18,20H,5-8H2,1-4H3/t10-,11+,12-,13+,17-/m1/s1 |
| InChI Key | OLBKIRGWBSBUEY-DMGVNNLFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H26O5 |
| Molecular Weight | 310.40 g/mol |
| Exact Mass | 310.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.57 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | + | 0.6006 | 60.06% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7729 | 77.29% |
| OATP2B1 inhibitior | - | 0.8534 | 85.34% |
| OATP1B1 inhibitior | + | 0.9096 | 90.96% |
| OATP1B3 inhibitior | + | 0.9519 | 95.19% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6385 | 63.85% |
| BSEP inhibitior | - | 0.8819 | 88.19% |
| P-glycoprotein inhibitior | - | 0.8431 | 84.31% |
| P-glycoprotein substrate | - | 0.7613 | 76.13% |
| CYP3A4 substrate | + | 0.6543 | 65.43% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8626 | 86.26% |
| CYP3A4 inhibition | - | 0.7921 | 79.21% |
| CYP2C9 inhibition | - | 0.7830 | 78.30% |
| CYP2C19 inhibition | - | 0.7816 | 78.16% |
| CYP2D6 inhibition | - | 0.9184 | 91.84% |
| CYP1A2 inhibition | - | 0.6202 | 62.02% |
| CYP2C8 inhibition | - | 0.6004 | 60.04% |
| CYP inhibitory promiscuity | - | 0.8974 | 89.74% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6133 | 61.33% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.8770 | 87.70% |
| Skin irritation | + | 0.5078 | 50.78% |
| Skin corrosion | - | 0.9375 | 93.75% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7337 | 73.37% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5233 | 52.33% |
| skin sensitisation | - | 0.8106 | 81.06% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5066 | 50.66% |
| Acute Oral Toxicity (c) | I | 0.3817 | 38.17% |
| Estrogen receptor binding | + | 0.7966 | 79.66% |
| Androgen receptor binding | + | 0.5761 | 57.61% |
| Thyroid receptor binding | + | 0.6536 | 65.36% |
| Glucocorticoid receptor binding | + | 0.7688 | 76.88% |
| Aromatase binding | - | 0.7278 | 72.78% |
| PPAR gamma | - | 0.5761 | 57.61% |
| Honey bee toxicity | - | 0.8083 | 80.83% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9454 | 94.54% |
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 | 96.98% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.18% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.23% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.77% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.61% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.61% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.26% | 96.43% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.59% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.51% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.88% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.63% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.58% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.41% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.37% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.24% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.74% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.59% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.04% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.42% | 97.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.61% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.60% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682238 |
| LOTUS | LTS0218706 |
| wikiData | Q105193888 |