2-Hydroxybenzyl benzoate

Details

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Internal ID cc9149e8-b984-4578-a75b-453a292b88b3
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
IUPAC Name (2-hydroxyphenyl)methyl benzoate
SMILES (Canonical) C1=CC=C(C=C1)C(=O)OCC2=CC=CC=C2O
SMILES (Isomeric) C1=CC=C(C=C1)C(=O)OCC2=CC=CC=C2O
InChI InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)10-17-14(16)11-6-2-1-3-7-11/h1-9,15H,10H2
InChI Key NLKAKOQQZSQWMO-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C14H12O3
Molecular Weight 228.24 g/mol
Exact Mass 228.078644241 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.75
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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SCHEMBL336833
CHEMBL4469139
benzoic acid (2-hydroxyphenyl)-methyl ester

2D Structure

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2D Structure of 2-Hydroxybenzyl benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9965 99.65%
Caco-2 - 0.5708 57.08%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.9569 95.69%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9549 95.49%
OATP1B3 inhibitior + 0.9418 94.18%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.6397 63.97%
P-glycoprotein inhibitior - 0.9645 96.45%
P-glycoprotein substrate - 0.9793 97.93%
CYP3A4 substrate - 0.6924 69.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8123 81.23%
CYP3A4 inhibition - 0.9722 97.22%
CYP2C9 inhibition - 0.8948 89.48%
CYP2C19 inhibition + 0.5913 59.13%
CYP2D6 inhibition - 0.9585 95.85%
CYP1A2 inhibition - 0.5143 51.43%
CYP2C8 inhibition - 0.5874 58.74%
CYP inhibitory promiscuity - 0.6569 65.69%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7772 77.72%
Carcinogenicity (trinary) Non-required 0.6496 64.96%
Eye corrosion - 0.9859 98.59%
Eye irritation + 0.9866 98.66%
Skin irritation + 0.5302 53.02%
Skin corrosion - 0.9949 99.49%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8479 84.79%
Micronuclear - 0.5130 51.30%
Hepatotoxicity - 0.5197 51.97%
skin sensitisation - 0.6824 68.24%
Respiratory toxicity - 0.7667 76.67%
Reproductive toxicity - 0.7333 73.33%
Mitochondrial toxicity - 0.8000 80.00%
Nephrotoxicity - 0.5983 59.83%
Acute Oral Toxicity (c) III 0.8743 87.43%
Estrogen receptor binding + 0.8187 81.87%
Androgen receptor binding - 0.6040 60.40%
Thyroid receptor binding - 0.6702 67.02%
Glucocorticoid receptor binding - 0.6821 68.21%
Aromatase binding + 0.8681 86.81%
PPAR gamma - 0.5599 55.99%
Honey bee toxicity - 0.9410 94.10%
Biodegradation + 0.7750 77.50%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity + 0.9863 98.63%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.47% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.26% 86.33%
CHEMBL2581 P07339 Cathepsin D 89.77% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.36% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.30% 95.56%
CHEMBL2535 P11166 Glucose transporter 85.63% 98.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.96% 96.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.44% 94.62%
CHEMBL3891 P07384 Calpain 1 82.26% 93.04%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.87% 95.50%
CHEMBL221 P23219 Cyclooxygenase-1 81.01% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 80.20% 94.73%

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.
Endlicheria dysodantha
Populus grandidentata
Uvaria grandiflora

Cross-Links

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PubChem 12731045
LOTUS LTS0097601
wikiData Q105181380