Salaceyin B
| Internal ID | b32e6535-7ddc-4140-b1c7-ce92447590cc |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives > Salicylic acids |
| IUPAC Name | 2-hydroxy-6-(9-methylundecyl)benzoic acid |
| SMILES (Canonical) | CCC(C)CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O |
| SMILES (Isomeric) | CCC(C)CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O |
| InChI | InChI=1S/C19H30O3/c1-3-15(2)11-8-6-4-5-7-9-12-16-13-10-14-17(20)18(16)19(21)22/h10,13-15,20H,3-9,11-12H2,1-2H3,(H,21,22) |
| InChI Key | PLPPZISNYKGAQV-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H30O3 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 5.41 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| SCHEMBL16431231 |
| 2-hydroxy-6-(9-methylundecyl)benzoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9835 | 98.35% |
| Caco-2 | + | 0.6911 | 69.11% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8700 | 87.00% |
| OATP2B1 inhibitior | - | 0.8514 | 85.14% |
| OATP1B1 inhibitior | + | 0.9628 | 96.28% |
| OATP1B3 inhibitior | + | 0.9588 | 95.88% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5955 | 59.55% |
| P-glycoprotein inhibitior | - | 0.7615 | 76.15% |
| P-glycoprotein substrate | - | 0.6419 | 64.19% |
| CYP3A4 substrate | - | 0.5508 | 55.08% |
| CYP2C9 substrate | - | 0.6255 | 62.55% |
| CYP2D6 substrate | - | 0.8955 | 89.55% |
| CYP3A4 inhibition | - | 0.5106 | 51.06% |
| CYP2C9 inhibition | - | 0.5114 | 51.14% |
| CYP2C19 inhibition | - | 0.5614 | 56.14% |
| CYP2D6 inhibition | - | 0.7646 | 76.46% |
| CYP1A2 inhibition | - | 0.6030 | 60.30% |
| CYP2C8 inhibition | - | 0.8308 | 83.08% |
| CYP inhibitory promiscuity | - | 0.5971 | 59.71% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7734 | 77.34% |
| Carcinogenicity (trinary) | Non-required | 0.7485 | 74.85% |
| Eye corrosion | - | 0.9344 | 93.44% |
| Eye irritation | + | 0.6594 | 65.94% |
| Skin irritation | - | 0.5236 | 52.36% |
| Skin corrosion | - | 0.7085 | 70.85% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7055 | 70.55% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | + | 0.7187 | 71.87% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5634 | 56.34% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5980 | 59.80% |
| Acute Oral Toxicity (c) | II | 0.7205 | 72.05% |
| Estrogen receptor binding | + | 0.7975 | 79.75% |
| Androgen receptor binding | - | 0.4871 | 48.71% |
| Thyroid receptor binding | + | 0.8142 | 81.42% |
| Glucocorticoid receptor binding | - | 0.4732 | 47.32% |
| Aromatase binding | - | 0.6790 | 67.90% |
| PPAR gamma | + | 0.9289 | 92.89% |
| Honey bee toxicity | - | 0.9849 | 98.49% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6776 | 67.76% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.98% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.98% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.05% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.71% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.42% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.83% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.02% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.72% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.72% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.38% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.53% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.45% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.02% | 93.31% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 81.39% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.42% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 16072085 |
| LOTUS | LTS0031926 |
| wikiData | Q77504195 |