Periconiastone A
| Internal ID | 021bd375-9736-4817-8f55-bc9dabd8a48a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,4R,5R,9R,10R,13R,14R,17S)-14-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-17-hydroxy-9,13-dimethylpentacyclo[8.7.0.01,13.04,9.05,17]heptadecane-3,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O3/c1-16(2)17(3)7-8-18(4)19-9-14-28(31)24-20(29)10-12-25(5)22-11-13-26(19,6)27(22,28)15-21(30)23(24)25/h7-8,16-19,22-24,31H,9-15H2,1-6H3/t17-,18+,19+,22+,23+,24+,25+,26+,27+,28-/m0/s1 |
| InChI Key | BDKWOFZKMOUQCD-KALULHIBSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C28H42O3 |
| Molecular Weight | 426.60 g/mol |
| Exact Mass | 426.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.60 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5399 | 53.99% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8127 | 81.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8788 | 87.88% |
| OATP1B3 inhibitior | + | 0.9414 | 94.14% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7940 | 79.40% |
| P-glycoprotein inhibitior | - | 0.5664 | 56.64% |
| P-glycoprotein substrate | - | 0.7633 | 76.33% |
| CYP3A4 substrate | + | 0.6533 | 65.33% |
| CYP2C9 substrate | - | 0.8176 | 81.76% |
| CYP2D6 substrate | - | 0.8250 | 82.50% |
| CYP3A4 inhibition | - | 0.8471 | 84.71% |
| CYP2C9 inhibition | - | 0.8094 | 80.94% |
| CYP2C19 inhibition | - | 0.7621 | 76.21% |
| CYP2D6 inhibition | - | 0.9748 | 97.48% |
| CYP1A2 inhibition | - | 0.8887 | 88.87% |
| CYP2C8 inhibition | - | 0.7233 | 72.33% |
| CYP inhibitory promiscuity | - | 0.9578 | 95.78% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5497 | 54.97% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9287 | 92.87% |
| Skin irritation | + | 0.6758 | 67.58% |
| Skin corrosion | - | 0.9240 | 92.40% |
| Ames mutagenesis | - | 0.6801 | 68.01% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4234 | 42.34% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6781 | 67.81% |
| skin sensitisation | - | 0.6548 | 65.48% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.5896 | 58.96% |
| Acute Oral Toxicity (c) | II | 0.4670 | 46.70% |
| Estrogen receptor binding | + | 0.8261 | 82.61% |
| Androgen receptor binding | + | 0.7580 | 75.80% |
| Thyroid receptor binding | + | 0.6599 | 65.99% |
| Glucocorticoid receptor binding | + | 0.7224 | 72.24% |
| Aromatase binding | + | 0.6331 | 63.31% |
| PPAR gamma | + | 0.5536 | 55.36% |
| Honey bee toxicity | - | 0.8002 | 80.02% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9908 | 99.08% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.91% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.70% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.66% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.16% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.76% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.03% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.64% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.68% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.84% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.77% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.39% | 91.07% |
| CHEMBL240 | Q12809 | HERG | 84.94% | 89.76% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.75% | 96.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.79% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.52% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.27% | 95.71% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.12% | 98.03% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.93% | 93.67% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.24% | 97.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.07% | 99.23% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 80.73% | 96.12% |
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 | 146683270 |
| LOTUS | LTS0039179 |
| wikiData | Q104924344 |