Longissiminone B
| Internal ID | 40e0cda0-beea-488e-8005-cb317e50f717 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 4-acetyl-3-chloro-2,6-dihydroxy-5-methoxybenzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H9ClO5/c1-4(13)6-7(11)8(14)5(3-12)9(15)10(6)16-2/h3,14-15H,1-2H3 |
| InChI Key | XMSVMWOBRGAQCN-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H9ClO5 |
| Molecular Weight | 244.63 g/mol |
| Exact Mass | 244.0138511 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.77 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 4-Acetyl-3-chloro-2,6-dihydroxy-5-methoxybenzaldehyde |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9360 | 93.60% |
| Caco-2 | - | 0.7058 | 70.58% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8057 | 80.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8283 | 82.83% |
| OATP1B3 inhibitior | + | 0.9214 | 92.14% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9399 | 93.99% |
| P-glycoprotein inhibitior | - | 0.9224 | 92.24% |
| P-glycoprotein substrate | - | 0.9530 | 95.30% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6156 | 61.56% |
| CYP2D6 substrate | - | 0.8325 | 83.25% |
| CYP3A4 inhibition | - | 0.8433 | 84.33% |
| CYP2C9 inhibition | - | 0.7165 | 71.65% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8059 | 80.59% |
| CYP1A2 inhibition | - | 0.5617 | 56.17% |
| CYP2C8 inhibition | - | 0.7845 | 78.45% |
| CYP inhibitory promiscuity | - | 0.7173 | 71.73% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6698 | 66.98% |
| Carcinogenicity (trinary) | Non-required | 0.6287 | 62.87% |
| Eye corrosion | - | 0.8117 | 81.17% |
| Eye irritation | + | 0.8889 | 88.89% |
| Skin irritation | + | 0.5197 | 51.97% |
| Skin corrosion | - | 0.6350 | 63.50% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6423 | 64.23% |
| Micronuclear | + | 0.6201 | 62.01% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | + | 0.4855 | 48.55% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4740 | 47.40% |
| Acute Oral Toxicity (c) | III | 0.6850 | 68.50% |
| Estrogen receptor binding | + | 0.6518 | 65.18% |
| Androgen receptor binding | - | 0.7171 | 71.71% |
| Thyroid receptor binding | - | 0.6951 | 69.51% |
| Glucocorticoid receptor binding | - | 0.6162 | 61.62% |
| Aromatase binding | - | 0.7453 | 74.53% |
| PPAR gamma | - | 0.5434 | 54.34% |
| Honey bee toxicity | - | 0.9143 | 91.43% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7255 | 72.55% |
| Fish aquatic toxicity | + | 0.9581 | 95.81% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 98.60% | 98.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.01% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.89% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.54% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.54% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.48% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.36% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.24% | 96.00% |
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 | 11550512 |
| LOTUS | LTS0145471 |
| wikiData | Q104201146 |