4-(3,7-Dimethylocta-2,6-dienoxy)-2-hydroxy-6-methylbenzoic acid

Details

• Internal ID: dcd3b244-3a6f-49ad-a6e5-3776fc595ff2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 4-(3,7-dimethylocta-2,6-dienoxy)-2-hydroxy-6-methylbenzoic acid
• SMILES (Canonical): CC1=CC(=CC(=C1C(=O)O)O)OCC=C(C)CCC=C(C)C
• SMILES (Isomeric): CC1=CC(=CC(=C1C(=O)O)O)OCC=C(C)CCC=C(C)C
• InChI: InChI=1S/C18H24O4/c1-12(2)6-5-7-13(3)8-9-22-15-10-14(4)17(18(20)21)16(19)11-15/h6,8,10-11,19H,5,7,9H2,1-4H3,(H,20,21)
• InChI Key: ABEFEFDYKVFGJQ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₄
• Molecular Weight: 304.40 g/mol
• Exact Mass: 304.16745924 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 4.47
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9868	98.68%
Caco-2	+	0.8227	82.27%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.9128	91.28%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.9326	93.26%
OATP1B3 inhibitior	+	0.8904	89.04%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.4812	48.12%
P-glycoprotein inhibitior	-	0.7849	78.49%
P-glycoprotein substrate	-	0.9387	93.87%
CYP3A4 substrate	-	0.5185	51.85%
CYP2C9 substrate	-	0.6274	62.74%
CYP2D6 substrate	-	0.8755	87.55%
CYP3A4 inhibition	+	0.5180	51.80%
CYP2C9 inhibition	+	0.6312	63.12%
CYP2C19 inhibition	+	0.7224	72.24%
CYP2D6 inhibition	-	0.7588	75.88%
CYP1A2 inhibition	+	0.8555	85.55%
CYP2C8 inhibition	-	0.6269	62.69%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7750	77.50%
Carcinogenicity (trinary)	Non-required	0.7270	72.70%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.5062	50.62%
Skin irritation	-	0.7868	78.68%
Skin corrosion	-	0.9791	97.91%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6543	65.43%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5682	56.82%
skin sensitisation	+	0.5819	58.19%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.4576	45.76%
Acute Oral Toxicity (c)	III	0.5866	58.66%
Estrogen receptor binding	+	0.8639	86.39%
Androgen receptor binding	-	0.5748	57.48%
Thyroid receptor binding	+	0.5549	55.49%
Glucocorticoid receptor binding	+	0.7190	71.90%
Aromatase binding	+	0.7705	77.05%
PPAR gamma	+	0.8669	86.69%
Honey bee toxicity	-	0.9064	90.64%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
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
CHEMBL3060	Q9Y345	Glycine transporter 2	94.86%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	94.14%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.49%	99.15%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.72%	91.11%
CHEMBL4208	P20618	Proteasome component C5	90.43%	90.00%
CHEMBL2581	P07339	Cathepsin D	88.39%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.26%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.10%	95.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.72%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.60%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.47%	97.21%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.12%	93.10%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.51%	94.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.04%	95.50%

Plants that contains it

• Rhododendron anthopogon

Cross-Links

• PubChem: 162904341
• LOTUS: LTS0048462
• wikiData: Q104908561