Phyllostictone B
| Internal ID | 83364346-e85b-4749-b8f3-79fa606bac6b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (1R,5R,8R,9S,13S)-1,8-dihydroxy-4,4,8-trimethyl-3,14-dioxatetracyclo[11.2.1.02,11.05,9]hexadec-2(11)-en-12-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O5/c1-15(2)10-4-5-16(3,19)11(10)6-9-13(18)12-7-17(20,8-21-12)14(9)22-15/h10-12,19-20H,4-8H2,1-3H3/t10-,11+,12+,16-,17-/m1/s1 |
| InChI Key | KDWYXJJNXMCBCX-PRNVEUERSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H24O5 |
| Molecular Weight | 308.40 g/mol |
| Exact Mass | 308.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 1.32 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9935 | 99.35% |
| Caco-2 | + | 0.6406 | 64.06% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7781 | 77.81% |
| OATP2B1 inhibitior | - | 0.8515 | 85.15% |
| OATP1B1 inhibitior | + | 0.8932 | 89.32% |
| OATP1B3 inhibitior | + | 0.9691 | 96.91% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | + | 0.5145 | 51.45% |
| BSEP inhibitior | - | 0.9181 | 91.81% |
| P-glycoprotein inhibitior | - | 0.8490 | 84.90% |
| P-glycoprotein substrate | - | 0.7621 | 76.21% |
| CYP3A4 substrate | + | 0.6643 | 66.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8529 | 85.29% |
| CYP3A4 inhibition | - | 0.8982 | 89.82% |
| CYP2C9 inhibition | - | 0.7175 | 71.75% |
| CYP2C19 inhibition | - | 0.8594 | 85.94% |
| CYP2D6 inhibition | - | 0.9300 | 93.00% |
| CYP1A2 inhibition | - | 0.7482 | 74.82% |
| CYP2C8 inhibition | - | 0.7309 | 73.09% |
| CYP inhibitory promiscuity | - | 0.9328 | 93.28% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4751 | 47.51% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.7926 | 79.26% |
| Skin irritation | - | 0.5687 | 56.87% |
| Skin corrosion | - | 0.9416 | 94.16% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5610 | 56.10% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5499 | 54.99% |
| skin sensitisation | - | 0.8244 | 82.44% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7386 | 73.86% |
| Acute Oral Toxicity (c) | III | 0.5638 | 56.38% |
| Estrogen receptor binding | + | 0.7319 | 73.19% |
| Androgen receptor binding | + | 0.5322 | 53.22% |
| Thyroid receptor binding | + | 0.6677 | 66.77% |
| Glucocorticoid receptor binding | + | 0.8272 | 82.72% |
| Aromatase binding | - | 0.5992 | 59.92% |
| PPAR gamma | - | 0.6560 | 65.60% |
| Honey bee toxicity | - | 0.8571 | 85.71% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9408 | 94.08% |
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 | 93.06% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.50% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.47% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.27% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.63% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.55% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.64% | 90.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.33% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.99% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.99% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.78% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.63% | 97.25% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 83.79% | 80.96% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.66% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.21% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.15% | 90.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.35% | 96.77% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.87% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.69% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.19% | 97.05% |
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 | 146682235 |
| LOTUS | LTS0109870 |
| wikiData | Q105139427 |