methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxybenzoate

Details

• Internal ID: cedbac2e-1e4c-4628-9762-275e69b7c573
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxybenzoate
• InChI: InChI=1S/C18H24O5/c1-11(2)6-5-7-12(3)8-9-13-14(19)10-15(20)16(17(13)21)18(22)23-4/h6,8,10,19-21H,5,7,9H2,1-4H3/b12-8+
• InChI Key: MORXCNQKERWHMH-XYOKQWHBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₅
• Molecular Weight: 320.40 g/mol
• Exact Mass: 320.16237386 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 3.83
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9874	98.74%
Caco-2	+	0.6560	65.60%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8560	85.60%
OATP2B1 inhibitior	-	0.5758	57.58%
OATP1B1 inhibitior	+	0.8269	82.69%
OATP1B3 inhibitior	+	0.8683	86.83%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.4580	45.80%
P-glycoprotein inhibitior	-	0.7648	76.48%
P-glycoprotein substrate	-	0.8628	86.28%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6101	61.01%
CYP2D6 substrate	-	0.8550	85.50%
CYP3A4 inhibition	-	0.5088	50.88%
CYP2C9 inhibition	+	0.6296	62.96%
CYP2C19 inhibition	+	0.7129	71.29%
CYP2D6 inhibition	-	0.8382	83.82%
CYP1A2 inhibition	+	0.6578	65.78%
CYP2C8 inhibition	-	0.6544	65.44%
CYP inhibitory promiscuity	-	0.5713	57.13%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7905	79.05%
Carcinogenicity (trinary)	Non-required	0.7512	75.12%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.6900	69.00%
Skin irritation	-	0.7760	77.60%
Skin corrosion	-	0.9679	96.79%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7335	73.35%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.5812	58.12%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.7728	77.28%
Acute Oral Toxicity (c)	III	0.4260	42.60%
Estrogen receptor binding	+	0.8820	88.20%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5753	57.53%
Glucocorticoid receptor binding	+	0.7640	76.40%
Aromatase binding	+	0.7154	71.54%
PPAR gamma	+	0.8478	84.78%
Honey bee toxicity	-	0.9044	90.44%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
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	99.14%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.17%	94.73%
CHEMBL2581	P07339	Cathepsin D	93.00%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.07%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.60%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.02%	94.45%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.45%	92.08%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.20%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.44%	96.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.82%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.81%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.64%	96.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.52%	89.34%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.26%	85.30%

Plants that contains it

• Garcinia parvifolia

Cross-Links

• PubChem: 16085270
• LOTUS: LTS0223042
• wikiData: Q105169114