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Clathryimine A

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 03079b5e-05ed-4744-b0ee-6150429f909e
Taxonomy Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines
IUPAC Name 3-phenyl-6,7,8,9-tetrahydroquinolizin-5-ium-4-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C16H15NO2/c18-16(19)15-14(12-6-2-1-3-7-12)10-9-13-8-4-5-11-17(13)15/h1-3,6-7,9-10H,4-5,8,11H2/p+1
InChI Key FTVBYMZJTQJEGA-UHFFFAOYSA-O
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C16H16NO2+
Molecular Weight 254.30 g/mol
Exact Mass 254.118103753 g/mol
Topological Polar Surface Area (TPSA) 41.20 Ų
XlogP 3.20
Atomic LogP (AlogP) 2.68
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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3-phenyl-6,7,8,9-tetrahydroquinolizin-5-ium-4-carboxylic acid

2D Structure

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2D Structure of Clathryimine A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8663 86.63%
Caco-2 + 0.7734 77.34%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.8472 84.72%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9465 94.65%
OATP1B3 inhibitior + 0.9469 94.69%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior + 0.6000 60.00%
BSEP inhibitior - 0.7081 70.81%
P-glycoprotein inhibitior - 0.8615 86.15%
P-glycoprotein substrate - 0.9451 94.51%
CYP3A4 substrate - 0.6042 60.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8940 89.40%
CYP3A4 inhibition - 0.9351 93.51%
CYP2C9 inhibition - 0.8115 81.15%
CYP2C19 inhibition - 0.8527 85.27%
CYP2D6 inhibition - 0.8408 84.08%
CYP1A2 inhibition - 0.5495 54.95%
CYP2C8 inhibition - 0.7089 70.89%
CYP inhibitory promiscuity - 0.7163 71.63%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.7196 71.96%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.6797 67.97%
Skin irritation - 0.6245 62.45%
Skin corrosion - 0.9266 92.66%
Ames mutagenesis - 0.6823 68.23%
Human Ether-a-go-go-Related Gene inhibition - 0.6041 60.41%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.9119 91.19%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6319 63.19%
Acute Oral Toxicity (c) II 0.6504 65.04%
Estrogen receptor binding + 0.7676 76.76%
Androgen receptor binding - 0.5227 52.27%
Thyroid receptor binding + 0.5822 58.22%
Glucocorticoid receptor binding + 0.7493 74.93%
Aromatase binding + 0.7752 77.52%
PPAR gamma + 0.8977 89.77%
Honey bee toxicity - 0.9345 93.45%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8139 81.39%

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
CHEMBL2581 P07339 Cathepsin D 97.00% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.33% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.92% 95.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.03% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.94% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.10% 86.33%
CHEMBL5805 Q9NR97 Toll-like receptor 8 84.24% 96.25%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.90% 93.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.11% 93.56%

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 10824827
LOTUS LTS0043977
wikiData Q105001331