Paecilospirone
| Internal ID | 206a056c-5b31-45d2-87bc-ac32fece709f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Butyrophenones |
| IUPAC Name | 1-[(3R,3'R,4'S)-3'-heptyl-4',7-dihydroxyspiro[1H-2-benzofuran-3,2'-3,4-dihydrochromene]-5'-yl]nonan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H44O5/c1-3-5-7-9-11-13-19-27(33)23-16-14-21-29-30(23)31(35)26(17-12-10-8-6-4-2)32(37-29)25-18-15-20-28(34)24(25)22-36-32/h14-16,18,20-21,26,31,34-35H,3-13,17,19,22H2,1-2H3/t26-,31+,32+/m1/s1 |
| InChI Key | CCRSXYWJZQINJL-GWTOPCPNSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C32H44O5 |
| Molecular Weight | 508.70 g/mol |
| Exact Mass | 508.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 8.40 |
| Atomic LogP (AlogP) | 8.11 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| 1-[(3R,3'R,4'S)-3'-heptyl-4',7-dihydroxyspiro[1H-2-benzofuran-3,2'-3,4-dihydrochromene]-5'-yl]nonan-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9556 | 95.56% |
| Caco-2 | - | 0.7644 | 76.44% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8790 | 87.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8707 | 87.07% |
| OATP1B3 inhibitior | + | 0.9035 | 90.35% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9525 | 95.25% |
| P-glycoprotein inhibitior | + | 0.8136 | 81.36% |
| P-glycoprotein substrate | + | 0.6430 | 64.30% |
| CYP3A4 substrate | + | 0.6309 | 63.09% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8102 | 81.02% |
| CYP3A4 inhibition | + | 0.5375 | 53.75% |
| CYP2C9 inhibition | - | 0.7736 | 77.36% |
| CYP2C19 inhibition | - | 0.6525 | 65.25% |
| CYP2D6 inhibition | - | 0.9038 | 90.38% |
| CYP1A2 inhibition | - | 0.5621 | 56.21% |
| CYP2C8 inhibition | + | 0.5849 | 58.49% |
| CYP inhibitory promiscuity | - | 0.7346 | 73.46% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6434 | 64.34% |
| Eye corrosion | - | 0.9939 | 99.39% |
| Eye irritation | - | 0.8848 | 88.48% |
| Skin irritation | - | 0.7654 | 76.54% |
| Skin corrosion | - | 0.9417 | 94.17% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5642 | 56.42% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9057 | 90.57% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5804 | 58.04% |
| Acute Oral Toxicity (c) | III | 0.4068 | 40.68% |
| Estrogen receptor binding | + | 0.6855 | 68.55% |
| Androgen receptor binding | + | 0.6237 | 62.37% |
| Thyroid receptor binding | - | 0.6045 | 60.45% |
| Glucocorticoid receptor binding | + | 0.6588 | 65.88% |
| Aromatase binding | - | 0.5565 | 55.65% |
| PPAR gamma | - | 0.5355 | 53.55% |
| Honey bee toxicity | - | 0.9207 | 92.07% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7153 | 71.53% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 | 98.93% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.47% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.35% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 96.11% | 89.76% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.63% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.71% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.28% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.68% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.76% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.66% | 99.23% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.99% | 92.08% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.27% | 82.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.28% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.03% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.91% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.61% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.57% | 91.24% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.26% | 88.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.66% | 91.19% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.16% | 93.99% |
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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| PubChem | 9983760 |
| LOTUS | LTS0103552 |
| wikiData | Q104953777 |