3,7-Dimethylocta-2,6-dienyl 3,4-dihydroxybenzoate

Details

• Internal ID: d3bb2c6c-2943-4177-8d13-42b10529c948
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters
• IUPAC Name: 3,7-dimethylocta-2,6-dienyl 3,4-dihydroxybenzoate
• SMILES (Canonical): CC(=CCCC(=CCOC(=O)C1=CC(=C(C=C1)O)O)C)C
• SMILES (Isomeric): CC(=CCCC(=CCOC(=O)C1=CC(=C(C=C1)O)O)C)C
• InChI: InChI=1S/C17H22O4/c1-12(2)5-4-6-13(3)9-10-21-17(20)14-7-8-15(18)16(19)11-14/h5,7-9,11,18-19H,4,6,10H2,1-3H3
• InChI Key: OVDDPLULMGGUFM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₄
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.95
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9858	98.58%
Caco-2	+	0.5852	58.52%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.9367	93.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9256	92.56%
OATP1B3 inhibitior	+	0.9059	90.59%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.5261	52.61%
P-glycoprotein inhibitior	-	0.8843	88.43%
P-glycoprotein substrate	-	0.9392	93.92%
CYP3A4 substrate	-	0.5345	53.45%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8185	81.85%
CYP3A4 inhibition	-	0.6032	60.32%
CYP2C9 inhibition	+	0.5118	51.18%
CYP2C19 inhibition	+	0.5759	57.59%
CYP2D6 inhibition	-	0.7361	73.61%
CYP1A2 inhibition	+	0.8178	81.78%
CYP2C8 inhibition	+	0.4605	46.05%
CYP inhibitory promiscuity	-	0.7371	73.71%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7723	77.23%
Carcinogenicity (trinary)	Non-required	0.6800	68.00%
Eye corrosion	-	0.9918	99.18%
Eye irritation	+	0.5896	58.96%
Skin irritation	-	0.8004	80.04%
Skin corrosion	-	0.9739	97.39%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5301	53.01%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.5562	55.62%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.5086	50.86%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.5749	57.49%
Acute Oral Toxicity (c)	III	0.6346	63.46%
Estrogen receptor binding	+	0.8176	81.76%
Androgen receptor binding	+	0.6472	64.72%
Thyroid receptor binding	-	0.5218	52.18%
Glucocorticoid receptor binding	+	0.7332	73.32%
Aromatase binding	+	0.7114	71.14%
PPAR gamma	+	0.7815	78.15%
Honey bee toxicity	-	0.9082	90.82%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
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	97.64%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.17%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.48%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	90.08%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.43%	86.33%
CHEMBL2581	P07339	Cathepsin D	89.27%	98.95%
CHEMBL4208	P20618	Proteasome component C5	88.15%	90.00%
CHEMBL1951	P21397	Monoamine oxidase A	87.87%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.07%	96.09%
CHEMBL3194	P02766	Transthyretin	83.43%	90.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.40%	96.90%

Plants that contains it

• Piper crassinervium

Cross-Links

• PubChem: 72815520
• LOTUS: LTS0143349
• wikiData: Q104193793