Nitrosporeunol C

Details

• Internal ID: 7df33b73-dfd9-48ec-b589-ab871f7fed3f
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyl alcohols
• IUPAC Name: methyl (E)-5-[2-(hydroxymethyl)phenyl]pent-4-enoate
• SMILES (Canonical): COC(=O)CCC=CC1=CC=CC=C1CO
• SMILES (Isomeric): COC(=O)CC/C=C/C1=CC=CC=C1CO
• InChI: InChI=1S/C13H16O3/c1-16-13(15)9-5-4-7-11-6-2-3-8-12(11)10-14/h2-4,6-8,14H,5,9-10H2,1H3/b7-4+
• InChI Key: YPJSQKXQRXYJAS-QPJJXVBHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₃
• Molecular Weight: 220.26 g/mol
• Exact Mass: 220.109944368 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.15
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• CHEMBL3337761

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9934	99.34%
Caco-2	+	0.9496	94.96%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8164	81.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8669	86.69%
OATP1B3 inhibitior	+	0.9466	94.66%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6702	67.02%
P-glycoprotein inhibitior	-	0.9589	95.89%
P-glycoprotein substrate	-	0.9100	91.00%
CYP3A4 substrate	-	0.5335	53.35%
CYP2C9 substrate	-	0.8047	80.47%
CYP2D6 substrate	-	0.8265	82.65%
CYP3A4 inhibition	-	0.9219	92.19%
CYP2C9 inhibition	-	0.9528	95.28%
CYP2C19 inhibition	-	0.8413	84.13%
CYP2D6 inhibition	-	0.9385	93.85%
CYP1A2 inhibition	-	0.7647	76.47%
CYP2C8 inhibition	-	0.8649	86.49%
CYP inhibitory promiscuity	-	0.8568	85.68%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.7671	76.71%
Carcinogenicity (trinary)	Non-required	0.7457	74.57%
Eye corrosion	-	0.9037	90.37%
Eye irritation	+	0.8708	87.08%
Skin irritation	+	0.5578	55.78%
Skin corrosion	-	0.9656	96.56%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4629	46.29%
Micronuclear	-	0.9151	91.51%
Hepatotoxicity	-	0.6513	65.13%
skin sensitisation	+	0.4949	49.49%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5275	52.75%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	-	0.6307	63.07%
Acute Oral Toxicity (c)	III	0.8178	81.78%
Estrogen receptor binding	-	0.6639	66.39%
Androgen receptor binding	-	0.7807	78.07%
Thyroid receptor binding	-	0.6827	68.27%
Glucocorticoid receptor binding	-	0.8525	85.25%
Aromatase binding	-	0.6399	63.99%
PPAR gamma	+	0.5254	52.54%
Honey bee toxicity	-	0.9427	94.27%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.8814	88.14%

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	98.35%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.47%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.37%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.37%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.44%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.74%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.42%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.22%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.43%	95.50%
CHEMBL4208	P20618	Proteasome component C5	81.25%	90.00%
CHEMBL5028	O14672	ADAM10	80.53%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.00%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 118714902
• LOTUS: LTS0209498
• wikiData: Q77562858