Pestalachloride C
| Internal ID | 11e8d728-9664-478a-9a80-a6fa78a5fabe |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | (6aS,11bR)-2,4-dichloro-8,10-dihydroxy-1-methoxy-3,6,6-trimethyl-7,11b-dihydro-6aH-indeno[2,1-c]chromene-11-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H20Cl2O5/c1-8-17(22)19(27-4)16-15-11(21(2,3)28-20(16)18(8)23)5-9-12(25)6-13(26)10(7-24)14(9)15/h6-7,11,15,25-26H,5H2,1-4H3/t11-,15+/m0/s1 |
| InChI Key | ANCGXXHYXGKUAF-XHDPSFHLSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H20Cl2O5 |
| Molecular Weight | 423.30 g/mol |
| Exact Mass | 422.0687791 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.01 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (6aS,11bR)-2,4-dichloro-8,10-dihydroxy-1-methoxy-3,6,6-trimethyl-7,11b-dihydro-6aH-indeno(2,1-c)chromene-11-carbaldehyde |
| (6aS,11bR)-2,4-dichloro-8,10-dihydroxy-1-methoxy-3,6,6-trimethyl-7,11b-dihydro-6aH-indeno[2,1-c]chromene-11-carbaldehyde |
| RefChem:171913 |
| CHEMBL470095 |
| CHEBI:202522 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | + | 0.7132 | 71.32% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5889 | 58.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8425 | 84.25% |
| OATP1B3 inhibitior | + | 0.9180 | 91.80% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8765 | 87.65% |
| P-glycoprotein inhibitior | - | 0.6113 | 61.13% |
| P-glycoprotein substrate | - | 0.7188 | 71.88% |
| CYP3A4 substrate | + | 0.6502 | 65.02% |
| CYP2C9 substrate | - | 0.7861 | 78.61% |
| CYP2D6 substrate | - | 0.7876 | 78.76% |
| CYP3A4 inhibition | - | 0.7207 | 72.07% |
| CYP2C9 inhibition | - | 0.5361 | 53.61% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8234 | 82.34% |
| CYP1A2 inhibition | + | 0.5306 | 53.06% |
| CYP2C8 inhibition | + | 0.7209 | 72.09% |
| CYP inhibitory promiscuity | + | 0.7023 | 70.23% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8461 | 84.61% |
| Carcinogenicity (trinary) | Non-required | 0.4941 | 49.41% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.7743 | 77.43% |
| Skin irritation | - | 0.7379 | 73.79% |
| Skin corrosion | - | 0.9320 | 93.20% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5069 | 50.69% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8522 | 85.22% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5765 | 57.65% |
| Acute Oral Toxicity (c) | III | 0.5045 | 50.45% |
| Estrogen receptor binding | + | 0.9003 | 90.03% |
| Androgen receptor binding | + | 0.6902 | 69.02% |
| Thyroid receptor binding | + | 0.8180 | 81.80% |
| Glucocorticoid receptor binding | + | 0.9204 | 92.04% |
| Aromatase binding | + | 0.5509 | 55.09% |
| PPAR gamma | + | 0.8748 | 87.48% |
| Honey bee toxicity | - | 0.8000 | 80.00% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5345 | 53.45% |
| Fish aquatic toxicity | + | 0.9874 | 98.74% |
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 | 98.88% | 91.11% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 96.30% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.26% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.35% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.92% | 94.45% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 87.75% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.54% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.06% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.00% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.97% | 94.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.33% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.32% | 89.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.08% | 91.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.08% | 97.14% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.40% | 93.40% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.92% | 96.77% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.48% | 93.03% |
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 | 44562123 |
| LOTUS | LTS0004629 |
| wikiData | Q77371849 |