Peniciketal A
| Internal ID | 22a467f1-895c-43e3-a901-37baa7e11eac |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 6-[[(1S,4'S,5R,6'S,13R,15S)-4',9-dihydroxy-6',10,15-trimethylspiro[6,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-triene-5,2'-oxane]-13-yl]methyl]-2,4-dihydroxy-3-methylbenzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H36O9/c1-14-5-19-9-30(38-14,8-18-7-24(33)16(3)26(34)22(18)12-31)39-28-17(4)27(35)23-13-36-29(11-21(23)25(19)28)10-20(32)6-15(2)37-29/h7,12,14-15,19-20,32-35H,5-6,8-11,13H2,1-4H3/t14-,15-,19-,20-,29-,30-/m0/s1 |
| InChI Key | XJSZZGGNICLMGO-MIUBVJRRSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C30H36O9 |
| Molecular Weight | 540.60 g/mol |
| Exact Mass | 540.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.18 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| DTXSID801043904 |
| 6-(((1S,4'S,5R,6'S,13R,15S)-4',9-dihydroxy-6',10,15-trimethylspiro(6,12,14-trioxatetracyclo(11.3.1.02,11.03,8)heptadeca-2(11),3(8),9-triene-5,2'-oxane)-13-yl)methyl)-2,4-dihydroxy-3-methylbenzaldehyde |
| 6-[[(1S,4'S,5R,6'S,13R,15S)-4',9-dihydroxy-6',10,15-trimethylspiro[6,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-triene-5,2'-oxane]-13-yl]methyl]-2,4-dihydroxy-3-methylbenzaldehyde |
| RefChem:170861 |
| DTXCID001526340 |
| 1456890-80-4 |
| CHEBI:212679 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7772 | 77.72% |
| Caco-2 | - | 0.7184 | 71.84% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7609 | 76.09% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8182 | 81.82% |
| OATP1B3 inhibitior | + | 0.8707 | 87.07% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9468 | 94.68% |
| P-glycoprotein inhibitior | + | 0.6770 | 67.70% |
| P-glycoprotein substrate | + | 0.6405 | 64.05% |
| CYP3A4 substrate | + | 0.6922 | 69.22% |
| CYP2C9 substrate | - | 0.5951 | 59.51% |
| CYP2D6 substrate | - | 0.8157 | 81.57% |
| CYP3A4 inhibition | - | 0.7327 | 73.27% |
| CYP2C9 inhibition | - | 0.8884 | 88.84% |
| CYP2C19 inhibition | - | 0.8495 | 84.95% |
| CYP2D6 inhibition | - | 0.9377 | 93.77% |
| CYP1A2 inhibition | - | 0.6543 | 65.43% |
| CYP2C8 inhibition | + | 0.6810 | 68.10% |
| CYP inhibitory promiscuity | - | 0.9193 | 91.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6789 | 67.89% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.8863 | 88.63% |
| Skin irritation | - | 0.8037 | 80.37% |
| Skin corrosion | - | 0.9614 | 96.14% |
| Ames mutagenesis | + | 0.6146 | 61.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8320 | 83.20% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8926 | 89.26% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5095 | 50.95% |
| Acute Oral Toxicity (c) | III | 0.4542 | 45.42% |
| Estrogen receptor binding | + | 0.8722 | 87.22% |
| Androgen receptor binding | + | 0.7708 | 77.08% |
| Thyroid receptor binding | + | 0.5578 | 55.78% |
| Glucocorticoid receptor binding | + | 0.8175 | 81.75% |
| Aromatase binding | + | 0.7715 | 77.15% |
| PPAR gamma | + | 0.7905 | 79.05% |
| Honey bee toxicity | - | 0.7068 | 70.68% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9837 | 98.37% |
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 | 99.06% | 91.11% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 95.45% | 98.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.37% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.30% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.42% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.40% | 93.40% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.81% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.63% | 92.94% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.46% | 91.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.94% | 97.09% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.63% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.90% | 85.11% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.37% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.32% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102220879 |
| LOTUS | LTS0167418 |
| wikiData | Q77559233 |