(2E,4E)-6-Hydroxy-2,6-dimethylhepta-2,4-dienal

Details

• Internal ID: 4584d2fd-c432-4983-9bbd-6793b419c1cf
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Medium-chain aldehydes
• IUPAC Name: (2E,4E)-6-hydroxy-2,6-dimethylhepta-2,4-dienal
• SMILES (Canonical): CC(=CC=CC(C)(C)O)C=O
• SMILES (Isomeric): C/C(=C\C=C\C(C)(C)O)/C=O
• InChI: InChI=1S/C9H14O2/c1-8(7-10)5-4-6-9(2,3)11/h4-7,11H,1-3H3/b6-4+,8-5+
• InChI Key: VMRUOMPSDZHKQS-HLQBBKRNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₄O₂
• Molecular Weight: 154.21 g/mol
• Exact Mass: 154.099379685 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.46
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• VMRUOMPSDZHKQS-HLQBBKRNSA-N
• (2E,4E)-6-Hydroxy-2,6-dimethyl-2,4-heptadienal

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	+	0.9096	90.96%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7032	70.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9070	90.70%
OATP1B3 inhibitior	+	0.9586	95.86%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8056	80.56%
P-glycoprotein inhibitior	-	0.9816	98.16%
P-glycoprotein substrate	-	0.9677	96.77%
CYP3A4 substrate	-	0.6038	60.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8614	86.14%
CYP3A4 inhibition	-	0.8544	85.44%
CYP2C9 inhibition	-	0.7994	79.94%
CYP2C19 inhibition	-	0.8352	83.52%
CYP2D6 inhibition	-	0.9346	93.46%
CYP1A2 inhibition	-	0.9258	92.58%
CYP2C8 inhibition	-	0.9801	98.01%
CYP inhibitory promiscuity	-	0.7877	78.77%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	+	0.6283	62.83%
Carcinogenicity (trinary)	Non-required	0.5887	58.87%
Eye corrosion	+	0.8970	89.70%
Eye irritation	+	0.9780	97.80%
Skin irritation	+	0.8950	89.50%
Skin corrosion	+	0.6365	63.65%
Ames mutagenesis	+	0.5263	52.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.7416	74.16%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	+	0.7549	75.49%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.9444	94.44%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.7786	77.86%
Acute Oral Toxicity (c)	III	0.9100	91.00%
Estrogen receptor binding	-	0.9172	91.72%
Androgen receptor binding	-	0.9718	97.18%
Thyroid receptor binding	-	0.7707	77.07%
Glucocorticoid receptor binding	-	0.7867	78.67%
Aromatase binding	-	0.9353	93.53%
PPAR gamma	-	0.8844	88.44%
Honey bee toxicity	-	0.8584	85.84%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.4624	46.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	82.81%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	82.57%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.49%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.27%	89.34%

Plants that contains it

• Alpinia oxyphylla

Cross-Links

• PubChem: 6429083
• NPASS: NPC182945