1-epi-paeciloketal B
| Internal ID | c40c8ac5-18eb-461c-b7b7-3d8b7087c39a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Butyrophenones |
| IUPAC Name | 1-[(1R,3S)-4-hydroxy-1-methoxy-1-octylspiro[2-benzofuran-3,2'-3H-1-benzofuran]-4'-yl]nonan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H46O5/c1-4-6-8-10-12-14-20-28(34)25-18-16-22-30-26(25)24-33(37-30)31-27(19-17-21-29(31)35)32(36-3,38-33)23-15-13-11-9-7-5-2/h16-19,21-22,35H,4-15,20,23-24H2,1-3H3/t32-,33+/m1/s1 |
| InChI Key | YJXIKBMODFDOQS-SAIUNTKASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H46O5 |
| Molecular Weight | 522.70 g/mol |
| Exact Mass | 522.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 9.40 |
| Atomic LogP (AlogP) | 8.69 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9779 | 97.79% |
| Caco-2 | - | 0.6888 | 68.88% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6802 | 68.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8733 | 87.33% |
| OATP1B3 inhibitior | + | 0.8331 | 83.31% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9886 | 98.86% |
| P-glycoprotein inhibitior | + | 0.8508 | 85.08% |
| P-glycoprotein substrate | + | 0.5820 | 58.20% |
| CYP3A4 substrate | + | 0.6435 | 64.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8154 | 81.54% |
| CYP3A4 inhibition | - | 0.6462 | 64.62% |
| CYP2C9 inhibition | - | 0.5993 | 59.93% |
| CYP2C19 inhibition | - | 0.5458 | 54.58% |
| CYP2D6 inhibition | - | 0.8764 | 87.64% |
| CYP1A2 inhibition | - | 0.6294 | 62.94% |
| CYP2C8 inhibition | + | 0.7485 | 74.85% |
| CYP inhibitory promiscuity | - | 0.5969 | 59.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5967 | 59.67% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.8715 | 87.15% |
| Skin irritation | - | 0.7827 | 78.27% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3749 | 37.49% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6049 | 60.49% |
| skin sensitisation | - | 0.8991 | 89.91% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7533 | 75.33% |
| Acute Oral Toxicity (c) | II | 0.3522 | 35.22% |
| Estrogen receptor binding | + | 0.6068 | 60.68% |
| Androgen receptor binding | + | 0.6241 | 62.41% |
| Thyroid receptor binding | + | 0.5184 | 51.84% |
| Glucocorticoid receptor binding | + | 0.6501 | 65.01% |
| Aromatase binding | - | 0.5256 | 52.56% |
| PPAR gamma | - | 0.5497 | 54.97% |
| Honey bee toxicity | - | 0.8954 | 89.54% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.32% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.11% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.52% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 97.48% | 89.76% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.97% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.27% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.10% | 93.99% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.75% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.54% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.84% | 99.23% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.30% | 92.08% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.81% | 90.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.40% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.11% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.64% | 93.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.33% | 82.38% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.07% | 98.03% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.06% | 91.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.99% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.86% | 90.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.11% | 93.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139586211 |
| LOTUS | LTS0121535 |
| wikiData | Q77501377 |