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Banegasine

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 7aa98684-ba47-4af7-9022-b8bd4132ecba
Taxonomy Organoheterocyclic compounds > Pyrrolines > Phenylpyrrolines
IUPAC Name 4-(2-aminophenyl)-2,3-dihydro-1H-pyrrole-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H12N2O2/c12-9-4-2-1-3-8(9)7-5-10(11(14)15)13-6-7/h1-4,6,10,13H,5,12H2,(H,14,15)
InChI Key KPYXDIVTPWLGHB-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C11H12N2O2
Molecular Weight 204.22 g/mol
Exact Mass 204.089877630 g/mol
Topological Polar Surface Area (TPSA) 75.40 Ų
XlogP 0.90
Atomic LogP (AlogP) 1.06
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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CHEMBL3770255

2D Structure

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2D Structure of Banegasine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9925 99.25%
Caco-2 - 0.5665 56.65%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.4930 49.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9297 92.97%
OATP1B3 inhibitior + 0.9435 94.35%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.8317 83.17%
P-glycoprotein inhibitior - 0.9872 98.72%
P-glycoprotein substrate - 0.8420 84.20%
CYP3A4 substrate - 0.6445 64.45%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.7611 76.11%
CYP3A4 inhibition - 0.9770 97.70%
CYP2C9 inhibition - 0.7397 73.97%
CYP2C19 inhibition - 0.8253 82.53%
CYP2D6 inhibition - 0.8695 86.95%
CYP1A2 inhibition - 0.5902 59.02%
CYP2C8 inhibition - 0.7887 78.87%
CYP inhibitory promiscuity - 0.7502 75.02%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7200 72.00%
Carcinogenicity (trinary) Non-required 0.7220 72.20%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.7115 71.15%
Skin irritation - 0.8048 80.48%
Skin corrosion - 0.9302 93.02%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7740 77.40%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.8160 81.60%
skin sensitisation - 0.8286 82.86%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.6145 61.45%
Acute Oral Toxicity (c) III 0.4547 45.47%
Estrogen receptor binding - 0.7723 77.23%
Androgen receptor binding + 0.5276 52.76%
Thyroid receptor binding - 0.8545 85.45%
Glucocorticoid receptor binding - 0.7215 72.15%
Aromatase binding - 0.6539 65.39%
PPAR gamma + 0.6435 64.35%
Honey bee toxicity - 0.8998 89.98%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.8508 85.08%

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
CHEMBL4040 P28482 MAP kinase ERK2 95.90% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.95% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 92.77% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.07% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.37% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.84% 97.09%
CHEMBL2581 P07339 Cathepsin D 88.54% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 81.69% 91.49%
CHEMBL2535 P11166 Glucose transporter 80.59% 98.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.26% 96.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.24% 99.23%

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 10035803
LOTUS LTS0220841
wikiData Q77374939