Lorneic acid J

Details

• Internal ID: fe687bdd-baa0-4613-a5ef-7d594111e25d
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: (E)-4-[2-[(E)-but-1-enyl]-4-methylphenyl]but-3-enoic acid
• InChI: InChI=1S/C15H18O2/c1-3-4-6-14-11-12(2)9-10-13(14)7-5-8-15(16)17/h4-7,9-11H,3,8H2,1-2H3,(H,16,17)/b6-4+,7-5+
• InChI Key: MZNZXYHSZFPYNI-YDFGWWAZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.91
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8866	88.66%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6280	62.80%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8459	84.59%
OATP1B3 inhibitior	+	0.9596	95.96%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7431	74.31%
P-glycoprotein inhibitior	-	0.9701	97.01%
P-glycoprotein substrate	-	0.9538	95.38%
CYP3A4 substrate	-	0.6685	66.85%
CYP2C9 substrate	-	0.7928	79.28%
CYP2D6 substrate	-	0.8627	86.27%
CYP3A4 inhibition	-	0.9454	94.54%
CYP2C9 inhibition	-	0.9484	94.84%
CYP2C19 inhibition	-	0.9315	93.15%
CYP2D6 inhibition	-	0.9182	91.82%
CYP1A2 inhibition	-	0.8376	83.76%
CYP2C8 inhibition	-	0.8078	80.78%
CYP inhibitory promiscuity	-	0.8872	88.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5240	52.40%
Carcinogenicity (trinary)	Non-required	0.7724	77.24%
Eye corrosion	-	0.8543	85.43%
Eye irritation	+	0.7231	72.31%
Skin irritation	+	0.8305	83.05%
Skin corrosion	-	0.7432	74.32%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.8408	84.08%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	+	0.9437	94.37%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	-	0.7776	77.76%
Acute Oral Toxicity (c)	III	0.8921	89.21%
Estrogen receptor binding	+	0.5442	54.42%
Androgen receptor binding	+	0.5680	56.80%
Thyroid receptor binding	-	0.7115	71.15%
Glucocorticoid receptor binding	-	0.6495	64.95%
Aromatase binding	+	0.6583	65.83%
PPAR gamma	+	0.6876	68.76%
Honey bee toxicity	-	0.9828	98.28%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9505	95.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.32%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.11%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.94%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.26%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.36%	86.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.34%	91.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.26%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	85.65%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.60%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589809
• LOTUS: LTS0146848
• wikiData: Q105175913