2,4-dihydroxy-3-methyl-6-[(2R,4R)-4-methyl-3-oxohexan-2-yl]benzaldehyde

Details

• Internal ID: 2118b181-5029-4ad6-ae8f-79de1f77340a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 2,4-dihydroxy-3-methyl-6-[(2R,4R)-4-methyl-3-oxohexan-2-yl]benzaldehyde
• SMILES (Canonical): CCC(C)C(=O)C(C)C1=CC(=C(C(=C1C=O)O)C)O
• SMILES (Isomeric): CC[C@@H](C)C(=O)[C@H](C)C1=CC(=C(C(=C1C=O)O)C)O
• InChI: InChI=1S/C15H20O4/c1-5-8(2)14(18)9(3)11-6-13(17)10(4)15(19)12(11)7-16/h6-9,17,19H,5H2,1-4H3/t8-,9-/m1/s1
• InChI Key: PNGIBNMUXNYIFZ-RKDXNWHRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.94
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9650	96.50%
Caco-2	+	0.9222	92.22%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8311	83.11%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.7060	70.60%
OATP1B3 inhibitior	+	0.9146	91.46%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8391	83.91%
P-glycoprotein inhibitior	-	0.9216	92.16%
P-glycoprotein substrate	-	0.8239	82.39%
CYP3A4 substrate	-	0.6056	60.56%
CYP2C9 substrate	-	0.6023	60.23%
CYP2D6 substrate	-	0.8188	81.88%
CYP3A4 inhibition	-	0.6775	67.75%
CYP2C9 inhibition	-	0.6110	61.10%
CYP2C19 inhibition	-	0.6816	68.16%
CYP2D6 inhibition	-	0.7645	76.45%
CYP1A2 inhibition	-	0.5125	51.25%
CYP2C8 inhibition	-	0.8302	83.02%
CYP inhibitory promiscuity	-	0.7128	71.28%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.6888	68.88%
Carcinogenicity (trinary)	Non-required	0.7384	73.84%
Eye corrosion	-	0.8675	86.75%
Eye irritation	-	0.8493	84.93%
Skin irritation	-	0.6934	69.34%
Skin corrosion	-	0.7411	74.11%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4179	41.79%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	+	0.7281	72.81%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5089	50.89%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.8441	84.41%
Acute Oral Toxicity (c)	III	0.7244	72.44%
Estrogen receptor binding	+	0.8278	82.78%
Androgen receptor binding	+	0.6260	62.60%
Thyroid receptor binding	+	0.5958	59.58%
Glucocorticoid receptor binding	+	0.5779	57.79%
Aromatase binding	+	0.6825	68.25%
PPAR gamma	+	0.5467	54.67%
Honey bee toxicity	-	0.9589	95.89%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	+	0.9829	98.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.76%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.38%	95.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	94.02%	98.11%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	91.69%	83.57%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.31%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	88.12%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.63%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.60%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.42%	91.11%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.05%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162883538
• LOTUS: LTS0054509
• wikiData: Q105211920