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Salsalate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID a33c552c-7711-4292-83cc-0295d3ae0e8a
Taxonomy Phenylpropanoids and polyketides > Depsides and depsidones
IUPAC Name 2-(2-hydroxybenzoyl)oxybenzoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C14H10O5/c15-11-7-3-1-5-9(11)14(18)19-12-8-4-2-6-10(12)13(16)17/h1-8,15H,(H,16,17)
InChI Key WVYADZUPLLSGPU-UHFFFAOYSA-N
Popularity 739 references in papers

Physical and Chemical Properties

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Molecular Formula C14H10O5
Molecular Weight 258.23 g/mol
Exact Mass 258.05282342 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.31
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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sasapyrine
552-94-3
Salicylsalicylic acid
Disalcid
2-Carboxyphenyl salicylate
Disalicylic acid
Sasapyrinum
Sasapyrin
2-(2-hydroxybenzoyl)oxybenzoic acid
Disalicylsaeure
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Salsalate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9738 97.38%
Caco-2 - 0.7679 76.79%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability + 0.7714 77.14%
Subcellular localzation Mitochondria 0.9329 93.29%
OATP2B1 inhibitior - 0.7156 71.56%
OATP1B1 inhibitior + 0.9711 97.11%
OATP1B3 inhibitior + 0.9037 90.37%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.7833 78.33%
P-glycoprotein inhibitior - 0.9301 93.01%
P-glycoprotein substrate - 0.9827 98.27%
CYP3A4 substrate - 0.7388 73.88%
CYP2C9 substrate - 0.6741 67.41%
CYP2D6 substrate - 0.8999 89.99%
CYP3A4 inhibition - 0.9568 95.68%
CYP2C9 inhibition - 0.5411 54.11%
CYP2C19 inhibition - 0.8028 80.28%
CYP2D6 inhibition - 0.9409 94.09%
CYP1A2 inhibition - 0.7887 78.87%
CYP2C8 inhibition - 0.5593 55.93%
CYP inhibitory promiscuity - 0.8116 81.16%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.6858 68.58%
Carcinogenicity (trinary) Non-required 0.6492 64.92%
Eye corrosion - 0.9886 98.86%
Eye irritation + 0.9897 98.97%
Skin irritation - 0.5450 54.50%
Skin corrosion - 0.9835 98.35%
Ames mutagenesis - 0.9600 96.00%
Human Ether-a-go-go-Related Gene inhibition - 0.9509 95.09%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.8000 80.00%
skin sensitisation - 0.8491 84.91%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.5091 50.91%
Acute Oral Toxicity (c) III 0.7553 75.53%
Estrogen receptor binding + 0.5779 57.79%
Androgen receptor binding - 0.5386 53.86%
Thyroid receptor binding - 0.4888 48.88%
Glucocorticoid receptor binding - 0.5647 56.47%
Aromatase binding + 0.5753 57.53%
PPAR gamma + 0.6875 68.75%
Honey bee toxicity - 0.8216 82.16%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity - 0.8900 89.00%
Fish aquatic toxicity + 0.9938 99.38%

Targets

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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
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 93.25% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.60% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.23% 98.95%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.25% 94.62%
CHEMBL3194 P02766 Transthyretin 88.04% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.50% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.18% 91.11%
CHEMBL2535 P11166 Glucose transporter 85.10% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.99% 86.33%

Plants that contains it

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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.
Fissistigma cavaleriei

Cross-Links

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PubChem 5161
LOTUS LTS0138671
wikiData Q1320691