4-Methoxydianthramide B

Details

Top
Internal ID f3a617fe-b12c-458e-ac31-b4b30e86d13c
Taxonomy Benzenoids > Benzene and substituted derivatives > Anilides > Aromatic anilides > Benzanilides
IUPAC Name methyl 2-[(2-hydroxybenzoyl)amino]-4-methoxybenzoate
SMILES (Canonical) COC1=CC(=C(C=C1)C(=O)OC)NC(=O)C2=CC=CC=C2O
SMILES (Isomeric) COC1=CC(=C(C=C1)C(=O)OC)NC(=O)C2=CC=CC=C2O
InChI InChI=1S/C16H15NO5/c1-21-10-7-8-11(16(20)22-2)13(9-10)17-15(19)12-5-3-4-6-14(12)18/h3-9,18H,1-2H3,(H,17,19)
InChI Key BTFAZIPNJLVTAL-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C16H15NO5
Molecular Weight 301.29 g/mol
Exact Mass 301.09502258 g/mol
Topological Polar Surface Area (TPSA) 84.90 Ų
XlogP 3.30
Atomic LogP (AlogP) 2.44
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

Top
CHEMBL512548

2D Structure

Top
2D Structure of 4-Methoxydianthramide B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7809 78.09%
Caco-2 + 0.8779 87.79%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.7571 75.71%
Subcellular localzation Mitochondria 0.7916 79.16%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9363 93.63%
OATP1B3 inhibitior + 0.9310 93.10%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.5418 54.18%
P-glycoprotein inhibitior - 0.5357 53.57%
P-glycoprotein substrate - 0.8598 85.98%
CYP3A4 substrate - 0.5154 51.54%
CYP2C9 substrate - 0.8086 80.86%
CYP2D6 substrate - 0.8551 85.51%
CYP3A4 inhibition - 0.9359 93.59%
CYP2C9 inhibition - 0.8625 86.25%
CYP2C19 inhibition - 0.9390 93.90%
CYP2D6 inhibition - 0.9270 92.70%
CYP1A2 inhibition - 0.8693 86.93%
CYP2C8 inhibition + 0.5345 53.45%
CYP inhibitory promiscuity - 0.7877 78.77%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.7125 71.25%
Carcinogenicity (trinary) Non-required 0.6263 62.63%
Eye corrosion - 0.9948 99.48%
Eye irritation + 0.7391 73.91%
Skin irritation - 0.8905 89.05%
Skin corrosion - 0.9747 97.47%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6846 68.46%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.9625 96.25%
Respiratory toxicity - 0.8000 80.00%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity - 0.6750 67.50%
Nephrotoxicity + 0.6892 68.92%
Acute Oral Toxicity (c) III 0.7890 78.90%
Estrogen receptor binding + 0.9261 92.61%
Androgen receptor binding + 0.7527 75.27%
Thyroid receptor binding + 0.6638 66.38%
Glucocorticoid receptor binding + 0.5910 59.10%
Aromatase binding + 0.5906 59.06%
PPAR gamma + 0.7143 71.43%
Honey bee toxicity - 0.9370 93.70%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.9627 96.27%

Targets

Top

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
CHEMBL3714130 P46095 G-protein coupled receptor 6 98.44% 97.36%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.73% 91.11%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 96.96% 87.67%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 95.01% 81.11%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 93.59% 91.07%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.55% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.24% 95.56%
CHEMBL2535 P11166 Glucose transporter 91.77% 98.75%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 88.19% 96.47%
CHEMBL4208 P20618 Proteasome component C5 88.06% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.05% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 87.18% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.12% 95.50%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 86.74% 92.67%
CHEMBL2581 P07339 Cathepsin D 86.54% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.11% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.32% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.86% 99.17%
CHEMBL3902 P09211 Glutathione S-transferase Pi 80.29% 93.81%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.14% 96.00%

Plants that contains it

Top
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.
Dianthus superbus

Cross-Links

Top
PubChem 11438059
NPASS NPC9475
LOTUS LTS0199933
wikiData Q104945566