Sporulosaldein A
| Internal ID | 8b86bdfc-cca6-41c1-b758-7a52ac313007 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 4-hydroxy-3-(hydroxymethyl)-2-methoxy-6-(2-oxopropyl)benzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14O5/c1-7(15)3-8-4-11(16)10(6-14)12(17-2)9(8)5-13/h4-5,14,16H,3,6H2,1-2H3 |
| InChI Key | YQZQRPNWRDMVFU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H14O5 |
| Molecular Weight | 238.24 g/mol |
| Exact Mass | 238.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.84 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 4-hydroxy-3-(hydroxymethyl)-2-methoxy-6-(2-oxopropyl)benzaldehyde |
| RefChem:185047 |
| CHEBI:207533 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8994 | 89.94% |
| Caco-2 | + | 0.7620 | 76.20% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8390 | 83.90% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.8060 | 80.60% |
| OATP1B3 inhibitior | + | 0.9467 | 94.67% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9484 | 94.84% |
| P-glycoprotein inhibitior | - | 0.9651 | 96.51% |
| P-glycoprotein substrate | - | 0.8663 | 86.63% |
| CYP3A4 substrate | - | 0.5684 | 56.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7898 | 78.98% |
| CYP3A4 inhibition | - | 0.6523 | 65.23% |
| CYP2C9 inhibition | - | 0.8017 | 80.17% |
| CYP2C19 inhibition | - | 0.6899 | 68.99% |
| CYP2D6 inhibition | - | 0.8666 | 86.66% |
| CYP1A2 inhibition | + | 0.5955 | 59.55% |
| CYP2C8 inhibition | - | 0.7144 | 71.44% |
| CYP inhibitory promiscuity | - | 0.8277 | 82.77% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8066 | 80.66% |
| Carcinogenicity (trinary) | Non-required | 0.7500 | 75.00% |
| Eye corrosion | - | 0.9736 | 97.36% |
| Eye irritation | + | 0.9208 | 92.08% |
| Skin irritation | - | 0.8364 | 83.64% |
| Skin corrosion | - | 0.9496 | 94.96% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5936 | 59.36% |
| Micronuclear | - | 0.7741 | 77.41% |
| Hepatotoxicity | - | 0.7037 | 70.37% |
| skin sensitisation | - | 0.6464 | 64.64% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.7071 | 70.71% |
| Acute Oral Toxicity (c) | III | 0.6940 | 69.40% |
| Estrogen receptor binding | + | 0.7415 | 74.15% |
| Androgen receptor binding | - | 0.6440 | 64.40% |
| Thyroid receptor binding | - | 0.6523 | 65.23% |
| Glucocorticoid receptor binding | - | 0.4768 | 47.68% |
| Aromatase binding | - | 0.6559 | 65.59% |
| PPAR gamma | + | 0.6447 | 64.47% |
| Honey bee toxicity | - | 0.9149 | 91.49% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7955 | 79.55% |
| Fish aquatic toxicity | + | 0.8428 | 84.28% |
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 | 96.47% | 98.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.27% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.88% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.42% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.93% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.22% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.20% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.47% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.57% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.42% | 86.92% |
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 | 146682854 |
| LOTUS | LTS0227288 |
| wikiData | Q105352676 |