(E)-3-(3-carbamimidoyl-4-hydroxyphenyl)prop-2-enoic acid

Details

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Internal ID 5e7e5a8c-cea8-4cb1-9e38-246792381d71
Taxonomy Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acids
IUPAC Name (E)-3-(3-carbamimidoyl-4-hydroxyphenyl)prop-2-enoic acid
SMILES (Canonical) C1=CC(=C(C=C1C=CC(=O)O)C(=N)N)O
SMILES (Isomeric) C1=CC(=C(C=C1/C=C/C(=O)O)C(=N)N)O
InChI InChI=1S/C10H10N2O3/c11-10(12)7-5-6(1-3-8(7)13)2-4-9(14)15/h1-5,13H,(H3,11,12)(H,14,15)/b4-2+
InChI Key ZCRZQAXCIVXWOD-DUXPYHPUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C10H10N2O3
Molecular Weight 206.20 g/mol
Exact Mass 206.06914219 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 0.77
H-Bond Acceptor 3
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (E)-3-(3-carbamimidoyl-4-hydroxyphenyl)prop-2-enoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9926 99.26%
Caco-2 + 0.6209 62.09%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.4998 49.98%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9683 96.83%
OATP1B3 inhibitior + 0.9541 95.41%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8588 85.88%
BSEP inhibitior - 0.8343 83.43%
P-glycoprotein inhibitior - 0.9746 97.46%
P-glycoprotein substrate - 0.9531 95.31%
CYP3A4 substrate - 0.7276 72.76%
CYP2C9 substrate - 0.5992 59.92%
CYP2D6 substrate - 0.8757 87.57%
CYP3A4 inhibition - 0.8524 85.24%
CYP2C9 inhibition - 0.9130 91.30%
CYP2C19 inhibition - 0.8477 84.77%
CYP2D6 inhibition - 0.9270 92.70%
CYP1A2 inhibition - 0.8185 81.85%
CYP2C8 inhibition - 0.7335 73.35%
CYP inhibitory promiscuity - 0.9456 94.56%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.6661 66.61%
Carcinogenicity (trinary) Non-required 0.6541 65.41%
Eye corrosion - 0.9878 98.78%
Eye irritation + 0.9482 94.82%
Skin irritation - 0.6883 68.83%
Skin corrosion - 0.9498 94.98%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8155 81.55%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.6476 64.76%
skin sensitisation - 0.5627 56.27%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.8524 85.24%
Acute Oral Toxicity (c) III 0.5544 55.44%
Estrogen receptor binding - 0.5821 58.21%
Androgen receptor binding + 0.8329 83.29%
Thyroid receptor binding + 0.6683 66.83%
Glucocorticoid receptor binding - 0.4794 47.94%
Aromatase binding - 0.6943 69.43%
PPAR gamma + 0.6197 61.97%
Honey bee toxicity - 0.9410 94.10%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.8500 85.00%
Fish aquatic toxicity + 0.7804 78.04%

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 98.38% 91.11%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 95.74% 97.88%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.86% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.76% 95.56%
CHEMBL3194 P02766 Transthyretin 90.63% 90.71%
CHEMBL3959 P16083 Quinone reductase 2 90.25% 89.49%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.24% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.73% 99.15%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.97% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.73% 94.45%

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.
Phyllanthus urinaria

Cross-Links

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PubChem 135427111
LOTUS LTS0151027
wikiData Q105371411