3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde

Details

• Internal ID: 726f8c21-07f6-4972-be34-2171c24b86d9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
• InChI: InChI=1S/C18H24O3/c1-12(2)6-5-7-13(3)8-9-15-17(20)10-14(4)16(11-19)18(15)21/h6,8,10-11,20-21H,5,7,9H2,1-4H3/b13-8+
• InChI Key: SXOCWLUWTFGULD-MDWZMJQESA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₃
• Molecular Weight: 288.40 g/mol
• Exact Mass: 288.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 4.45
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• SCHEMBL2728077
• SCHEMBL2728081
• BDBM50464445

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.7933	79.33%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8470	84.70%
OATP2B1 inhibitior	-	0.7140	71.40%
OATP1B1 inhibitior	+	0.8211	82.11%
OATP1B3 inhibitior	+	0.9308	93.08%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.6837	68.37%
P-glycoprotein inhibitior	-	0.8314	83.14%
P-glycoprotein substrate	-	0.9220	92.20%
CYP3A4 substrate	-	0.5378	53.78%
CYP2C9 substrate	-	0.8052	80.52%
CYP2D6 substrate	-	0.8046	80.46%
CYP3A4 inhibition	+	0.7019	70.19%
CYP2C9 inhibition	+	0.7248	72.48%
CYP2C19 inhibition	+	0.6909	69.09%
CYP2D6 inhibition	-	0.7856	78.56%
CYP1A2 inhibition	+	0.8525	85.25%
CYP2C8 inhibition	-	0.7888	78.88%
CYP inhibitory promiscuity	+	0.6656	66.56%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8162	81.62%
Carcinogenicity (trinary)	Non-required	0.7050	70.50%
Eye corrosion	-	0.9693	96.93%
Eye irritation	+	0.6379	63.79%
Skin irritation	-	0.6522	65.22%
Skin corrosion	-	0.9136	91.36%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7906	79.06%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	+	0.7007	70.07%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.7844	78.44%
Acute Oral Toxicity (c)	III	0.6061	60.61%
Estrogen receptor binding	+	0.8766	87.66%
Androgen receptor binding	+	0.5423	54.23%
Thyroid receptor binding	+	0.6411	64.11%
Glucocorticoid receptor binding	+	0.8319	83.19%
Aromatase binding	+	0.6220	62.20%
PPAR gamma	+	0.9167	91.67%
Honey bee toxicity	-	0.9264	92.64%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
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
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	97.86%	98.11%
CHEMBL3401	O75469	Pregnane X receptor	96.02%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.61%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.61%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	93.36%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.10%	95.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.96%	92.08%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.09%	96.90%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.03%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 87428975
• LOTUS: LTS0223524
• wikiData: Q105263232