Nitrosporeunol A

Details

• Internal ID: deda8cda-b22a-4465-9661-11fc39f22cb0
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyl alcohols
• IUPAC Name: (2E,4E)-5-[2-(hydroxymethyl)phenyl]penta-2,4-dienoic acid
• SMILES (Canonical): C1=CC=C(C(=C1)CO)C=CC=CC(=O)O
• SMILES (Isomeric): C1=CC=C(C(=C1)CO)/C=C/C=C/C(=O)O
• InChI: InChI=1S/C12H12O3/c13-9-11-7-2-1-5-10(11)6-3-4-8-12(14)15/h1-8,13H,9H2,(H,14,15)/b6-3+,8-4+
• InChI Key: ZARZVGZUTZDJCT-PHQNLGIASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₃
• Molecular Weight: 204.22 g/mol
• Exact Mass: 204.078644241 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.83
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• (2E,4E)-5-[2-(hydroxymethyl)phenyl]penta-2,4-dienoic acid
• (2E)-5-(2-(Hydroxymethyl)phenyl)penta-2,4-dienoate
• (2E)-5-[2-(Hydroxymethyl)phenyl]penta-2,4-dienoate
• (2E,4E)-5-(2-(hydroxymethyl)phenyl)penta-2,4-dienoic acid
• RefChem:166133
• CHEMBL3337759
• CHEBI:212042

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9891	98.91%
Caco-2	+	0.8426	84.26%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8386	83.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9418	94.18%
OATP1B3 inhibitior	+	0.9576	95.76%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7744	77.44%
P-glycoprotein inhibitior	-	0.9901	99.01%
P-glycoprotein substrate	-	0.9600	96.00%
CYP3A4 substrate	-	0.6417	64.17%
CYP2C9 substrate	-	0.7861	78.61%
CYP2D6 substrate	-	0.8876	88.76%
CYP3A4 inhibition	-	0.9300	93.00%
CYP2C9 inhibition	-	0.9355	93.55%
CYP2C19 inhibition	-	0.8753	87.53%
CYP2D6 inhibition	-	0.9463	94.63%
CYP1A2 inhibition	-	0.8419	84.19%
CYP2C8 inhibition	-	0.8466	84.66%
CYP inhibitory promiscuity	-	0.8457	84.57%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6090	60.90%
Carcinogenicity (trinary)	Non-required	0.8187	81.87%
Eye corrosion	-	0.7455	74.55%
Eye irritation	+	0.9765	97.65%
Skin irritation	+	0.8390	83.90%
Skin corrosion	-	0.6471	64.71%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8629	86.29%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	+	0.8110	81.10%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.5927	59.27%
Acute Oral Toxicity (c)	III	0.5420	54.20%
Estrogen receptor binding	-	0.4773	47.73%
Androgen receptor binding	-	0.7458	74.58%
Thyroid receptor binding	-	0.7277	72.77%
Glucocorticoid receptor binding	-	0.7608	76.08%
Aromatase binding	+	0.7513	75.13%
PPAR gamma	+	0.8447	84.47%
Honey bee toxicity	-	0.9598	95.98%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9580	95.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.73%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.91%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.07%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.34%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	86.95%	90.17%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.99%	91.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.90%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.20%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	81.73%	89.63%
CHEMBL3401	O75469	Pregnane X receptor	81.69%	94.73%
CHEMBL2581	P07339	Cathepsin D	80.37%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 118714900
• LOTUS: LTS0156267
• wikiData: Q77493949