8-(2-Buta-1,3-dienyl-4-methylphenyl)nona-3,5,7-trienoic acid

Details

• Internal ID: c8d4fa48-a20e-4895-8bef-a07175e3f564
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropenes
• IUPAC Name: 8-(2-buta-1,3-dienyl-4-methylphenyl)nona-3,5,7-trienoic acid
• SMILES (Canonical): CC1=CC(=C(C=C1)C(=CC=CC=CCC(=O)O)C)C=CC=C
• SMILES (Isomeric): CC1=CC(=C(C=C1)C(=CC=CC=CCC(=O)O)C)C=CC=C
• InChI: InChI=1S/C20H22O2/c1-4-5-11-18-15-16(2)13-14-19(18)17(3)10-8-6-7-9-12-20(21)22/h4-11,13-15H,1,12H2,2-3H3,(H,21,22)
• InChI Key: UZABAGXNNGEDIF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₂
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 5.18
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.5361	53.61%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7508	75.08%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.8780	87.80%
OATP1B3 inhibitior	+	0.9569	95.69%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9423	94.23%
P-glycoprotein inhibitior	-	0.8044	80.44%
P-glycoprotein substrate	-	0.9145	91.45%
CYP3A4 substrate	-	0.5474	54.74%
CYP2C9 substrate	-	0.7928	79.28%
CYP2D6 substrate	-	0.8627	86.27%
CYP3A4 inhibition	-	0.8690	86.90%
CYP2C9 inhibition	-	0.9368	93.68%
CYP2C19 inhibition	-	0.8866	88.66%
CYP2D6 inhibition	-	0.8968	89.68%
CYP1A2 inhibition	-	0.9232	92.32%
CYP2C8 inhibition	-	0.7353	73.53%
CYP inhibitory promiscuity	-	0.8240	82.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5567	55.67%
Carcinogenicity (trinary)	Non-required	0.8044	80.44%
Eye corrosion	-	0.8228	82.28%
Eye irritation	-	0.7722	77.22%
Skin irritation	+	0.7215	72.15%
Skin corrosion	-	0.8565	85.65%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4403	44.03%
Micronuclear	-	0.8049	80.49%
Hepatotoxicity	+	0.5980	59.80%
skin sensitisation	+	0.9421	94.21%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.6451	64.51%
Acute Oral Toxicity (c)	III	0.8537	85.37%
Estrogen receptor binding	+	0.9401	94.01%
Androgen receptor binding	+	0.5937	59.37%
Thyroid receptor binding	+	0.6940	69.40%
Glucocorticoid receptor binding	+	0.8214	82.14%
Aromatase binding	+	0.9356	93.56%
PPAR gamma	+	0.7400	74.00%
Honey bee toxicity	-	0.8835	88.35%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9794	97.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.56%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.12%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.89%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.66%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.72%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.71%	96.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.55%	91.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.40%	86.33%
CHEMBL2216739	Q92523	Carnitine O-palmitoyltransferase 1, muscle isoform	84.59%	88.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.96%	89.34%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.79%	93.00%

Plants that contains it

• Markhamia stipulata
• Pittosporum tobira
• Santisukia kerrii

Cross-Links

• PubChem: 85100927
• LOTUS: LTS0054044
• wikiData: Q104998399