Agn-PC-0jram3

Details

• Internal ID: 8b05d9c2-d3c0-4888-9762-a21c9a7155c3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 3-(3,7-dimethylocta-2,6-dienyl)-4-hydroxybenzoic acid
• SMILES (Canonical): CC(=CCCC(=CCC1=C(C=CC(=C1)C(=O)O)O)C)C
• SMILES (Isomeric): CC(=CCCC(=CCC1=C(C=CC(=C1)C(=O)O)O)C)C
• InChI: InChI=1S/C17H22O3/c1-12(2)5-4-6-13(3)7-8-14-11-15(17(19)20)9-10-16(14)18/h5,7,9-11,18H,4,6,8H2,1-3H3,(H,19,20)
• InChI Key: HKIMBCGCVPYUTJ-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₃
• Molecular Weight: 274.35 g/mol
• Exact Mass: 274.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.33
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• AGN-PC-0JRAM3
• DTXSID60331529
• 4-hydroxy-3-(3,7-dimethylocta-2,6-dienyl)-benzoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6696	66.96%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8972	89.72%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.9433	94.33%
OATP1B3 inhibitior	+	0.9127	91.27%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.4687	46.87%
P-glycoprotein inhibitior	-	0.9332	93.32%
P-glycoprotein substrate	-	0.9333	93.33%
CYP3A4 substrate	-	0.6535	65.35%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	-	0.8712	87.12%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	+	0.5292	52.92%
CYP2C19 inhibition	+	0.5515	55.15%
CYP2D6 inhibition	-	0.8063	80.63%
CYP1A2 inhibition	+	0.6967	69.67%
CYP2C8 inhibition	-	0.6851	68.51%
CYP inhibitory promiscuity	-	0.5563	55.63%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7477	74.77%
Carcinogenicity (trinary)	Non-required	0.6891	68.91%
Eye corrosion	-	0.9841	98.41%
Eye irritation	+	0.6319	63.19%
Skin irritation	-	0.6992	69.92%
Skin corrosion	-	0.9487	94.87%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5066	50.66%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	+	0.6662	66.62%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.5631	56.31%
Acute Oral Toxicity (c)	III	0.5998	59.98%
Estrogen receptor binding	+	0.8022	80.22%
Androgen receptor binding	-	0.5098	50.98%
Thyroid receptor binding	+	0.6118	61.18%
Glucocorticoid receptor binding	+	0.7177	71.77%
Aromatase binding	+	0.5516	55.16%
PPAR gamma	+	0.8051	80.51%
Honey bee toxicity	-	0.9544	95.44%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	95.66%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.59%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.45%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	91.15%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.07%	86.33%
CHEMBL2581	P07339	Cathepsin D	89.93%	98.95%
CHEMBL3194	P02766	Transthyretin	88.84%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.75%	95.56%
CHEMBL4208	P20618	Proteasome component C5	85.60%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.52%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.02%	96.09%

Plants that contains it

• Lithospermum erythrorhizon
• Piper aduncum
• Piper gaudichaudianum
• Piper murrayanum

Cross-Links

• PubChem: 440812
• LOTUS: LTS0039928
• wikiData: Q82096648