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Homarine

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 1a9b7261-d1f0-46aa-9cd5-13ac6cbd4bb1
Taxonomy Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxylic acids
IUPAC Name 1-methylpyridin-1-ium-2-carboxylate
SMILES (Canonical) C[N+]1=CC=CC=C1C(=O)[O-]
SMILES (Isomeric) C[N+]1=CC=CC=C1C(=O)[O-]
InChI InChI=1S/C7H7NO2/c1-8-5-3-2-4-6(8)7(9)10/h2-5H,1H3
InChI Key BRTLKRNVNFIOPJ-UHFFFAOYSA-N
Popularity 196 references in papers

Physical and Chemical Properties

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Molecular Formula C7H7NO2
Molecular Weight 137.14 g/mol
Exact Mass 137.047678466 g/mol
Topological Polar Surface Area (TPSA) 44.00 Ų
XlogP 1.50
Atomic LogP (AlogP) -1.13
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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445-30-7
1-methylpyridin-1-ium-2-carboxylate
Picolinic acid N-methylbetaine
KQ3VHX1490
2-Carboxy-1-methylpyridinium Inner Salt
UNII-KQ3VHX1490
Betaine homarine
Homarine-d3
1-methyl-2-pyridinium carboxylate
starbld0030787
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Homarine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8352 83.52%
Caco-2 + 0.9747 97.47%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.7143 71.43%
Subcellular localzation Mitochondria 0.7627 76.27%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9471 94.71%
OATP1B3 inhibitior + 0.9602 96.02%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.9106 91.06%
P-glycoprotein inhibitior - 0.9866 98.66%
P-glycoprotein substrate - 0.9813 98.13%
CYP3A4 substrate - 0.6680 66.80%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.9085 90.85%
CYP3A4 inhibition - 0.9725 97.25%
CYP2C9 inhibition - 0.9618 96.18%
CYP2C19 inhibition - 0.9595 95.95%
CYP2D6 inhibition - 0.9576 95.76%
CYP1A2 inhibition - 0.9189 91.89%
CYP2C8 inhibition - 0.9438 94.38%
CYP inhibitory promiscuity - 0.8699 86.99%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7649 76.49%
Carcinogenicity (trinary) Non-required 0.6214 62.14%
Eye corrosion - 0.9407 94.07%
Eye irritation + 0.9832 98.32%
Skin irritation + 0.5997 59.97%
Skin corrosion - 0.8785 87.85%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition - 0.8971 89.71%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.7625 76.25%
skin sensitisation - 0.9126 91.26%
Respiratory toxicity - 0.6667 66.67%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.5342 53.42%
Estrogen receptor binding - 0.9643 96.43%
Androgen receptor binding - 0.6532 65.32%
Thyroid receptor binding - 0.8699 86.99%
Glucocorticoid receptor binding - 0.8810 88.10%
Aromatase binding - 0.8861 88.61%
PPAR gamma - 0.8458 84.58%
Honey bee toxicity - 0.9710 97.10%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity - 0.8170 81.70%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.21% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.94% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.35% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.27% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.40% 91.11%

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.
There are no matching plants.

Cross-Links

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PubChem 3620
LOTUS LTS0140605
wikiData Q27137402