PlantaeDB Logo
Login Sign-up

5-Nitroresorcinol

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

Top
Internal ID e4551134-486b-4459-a632-466a18503756
Taxonomy Benzenoids > Phenols > Nitrophenols
IUPAC Name 5-nitrobenzene-1,3-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C6H5NO4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H
InChI Key VNIXZWLYQDIGNU-UHFFFAOYSA-N
Popularity 8 references in papers

Physical and Chemical Properties

Top
Molecular Formula C6H5NO4
Molecular Weight 155.11 g/mol
Exact Mass 155.02185764 g/mol
Topological Polar Surface Area (TPSA) 86.30 Ų
XlogP 2.20
Atomic LogP (AlogP) 1.01
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

Top
5-nitrobenzene-1,3-diol
20734-70-7
5-Nitro-l,3-benzenediol
3,5-Dihydroxynitrobenzene
SCHEMBL69389
AKOS004121453

2D Structure

Top
2D Structure of 5-Nitroresorcinol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8583 85.83%
Caco-2 + 0.7184 71.84%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Mitochondria 0.6770 67.70%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7939 79.39%
OATP1B3 inhibitior + 0.9441 94.41%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9669 96.69%
P-glycoprotein inhibitior - 0.9764 97.64%
P-glycoprotein substrate - 0.9946 99.46%
CYP3A4 substrate - 0.6588 65.88%
CYP2C9 substrate - 0.8324 83.24%
CYP2D6 substrate - 0.8008 80.08%
CYP3A4 inhibition + 0.5255 52.55%
CYP2C9 inhibition - 0.6163 61.63%
CYP2C19 inhibition - 0.8919 89.19%
CYP2D6 inhibition - 0.9496 94.96%
CYP1A2 inhibition - 0.6485 64.85%
CYP2C8 inhibition - 0.9238 92.38%
CYP inhibitory promiscuity - 0.7560 75.60%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.5832 58.32%
Carcinogenicity (trinary) Warning 0.4737 47.37%
Eye corrosion - 0.9409 94.09%
Eye irritation + 0.9740 97.40%
Skin irritation + 0.7831 78.31%
Skin corrosion - 0.9334 93.34%
Ames mutagenesis + 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8212 82.12%
Micronuclear + 0.9400 94.00%
Hepatotoxicity + 0.8375 83.75%
skin sensitisation + 0.5112 51.12%
Respiratory toxicity - 0.8444 84.44%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity - 0.7018 70.18%
Nephrotoxicity + 0.6885 68.85%
Acute Oral Toxicity (c) III 0.5392 53.92%
Estrogen receptor binding - 0.7788 77.88%
Androgen receptor binding - 0.5814 58.14%
Thyroid receptor binding - 0.7955 79.55%
Glucocorticoid receptor binding - 0.8286 82.86%
Aromatase binding - 0.8469 84.69%
PPAR gamma - 0.6148 61.48%
Honey bee toxicity - 0.9585 95.85%
Biodegradation + 0.5500 55.00%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.7656 76.56%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.16% 86.33%
CHEMBL1255126 O15151 Protein Mdm4 84.32% 90.20%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.31% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.75% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 83.08% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.71% 99.17%
CHEMBL2581 P07339 Cathepsin D 82.70% 98.95%

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.
There are no matching plants.

Cross-Links

Top
PubChem 10627867
LOTUS LTS0043474
wikiData Q77373801