(R)-(-)-2-Phenylpropionic acid

Details

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Internal ID 7c057af6-f173-44fb-adc6-51c77ecef655
Taxonomy Phenylpropanoids and polyketides > Phenylpropanoic acids
IUPAC Name (2R)-2-phenylpropanoic acid
SMILES (Canonical) CC(C1=CC=CC=C1)C(=O)O
SMILES (Isomeric) C[C@H](C1=CC=CC=C1)C(=O)O
InChI InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m1/s1
InChI Key YPGCWEMNNLXISK-SSDOTTSWSA-N
Popularity 37 references in papers

Physical and Chemical Properties

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Molecular Formula C9H10O2
Molecular Weight 150.17 g/mol
Exact Mass 150.068079557 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 1.90
Atomic LogP (AlogP) 1.87
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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(R)-(-)-2-Phenylpropionic acid
(R)-2-phenylpropanoic acid
(2R)-2-phenylpropanoic acid
(R)-hydratropic acid
(R)-(-)-2-Phenylpropionicacid
(-)-hydratropic acid
R-2-PHENYL-PROPRIONIC ACID
(R)-2-phenylpropionic acid
r-(-)-2-phenylpropionic acid
(R)-2-Phenyl-propionic acid
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of (R)-(-)-2-Phenylpropionic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9963 99.63%
Caco-2 + 0.8797 87.97%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.9286 92.86%
Subcellular localzation Mitochondria 0.6943 69.43%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9580 95.80%
OATP1B3 inhibitior + 0.9704 97.04%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9364 93.64%
P-glycoprotein inhibitior - 0.9921 99.21%
P-glycoprotein substrate - 0.9911 99.11%
CYP3A4 substrate - 0.8464 84.64%
CYP2C9 substrate + 0.7010 70.10%
CYP2D6 substrate - 0.8872 88.72%
CYP3A4 inhibition - 0.9775 97.75%
CYP2C9 inhibition - 0.9780 97.80%
CYP2C19 inhibition - 0.9918 99.18%
CYP2D6 inhibition - 0.9674 96.74%
CYP1A2 inhibition - 0.8782 87.82%
CYP2C8 inhibition - 0.9985 99.85%
CYP inhibitory promiscuity - 0.9875 98.75%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5279 52.79%
Carcinogenicity (trinary) Non-required 0.7505 75.05%
Eye corrosion + 0.9272 92.72%
Eye irritation + 0.9827 98.27%
Skin irritation + 0.9732 97.32%
Skin corrosion + 0.9671 96.71%
Ames mutagenesis - 0.9600 96.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8888 88.88%
Micronuclear - 0.8141 81.41%
Hepatotoxicity + 0.8750 87.50%
skin sensitisation + 0.5381 53.81%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity - 0.5333 53.33%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.7208 72.08%
Acute Oral Toxicity (c) III 0.6756 67.56%
Estrogen receptor binding - 0.9730 97.30%
Androgen receptor binding - 0.8185 81.85%
Thyroid receptor binding - 0.8377 83.77%
Glucocorticoid receptor binding - 0.9377 93.77%
Aromatase binding - 0.9140 91.40%
PPAR gamma - 0.6540 65.40%
Honey bee toxicity - 0.9707 97.07%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.8205 82.05%

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
CHEMBL221 P23219 Cyclooxygenase-1 97.30% 90.17%
CHEMBL2581 P07339 Cathepsin D 94.52% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.60% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.34% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 89.76% 83.82%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 89.51% 94.08%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.46% 94.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.90% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.43% 91.11%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.23% 95.50%

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.
Cornus officinalis

Cross-Links

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PubChem 446626
NPASS NPC188136