6-Hydroxy-3-[2-(6-hydroxy-2-methylchromen-2-yl)ethyl]-2,4-dimethylbenzaldehyde

Details

• Internal ID: 66d763b4-0e46-498a-adcf-43a14d7e0d8b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 6-hydroxy-3-[2-(6-hydroxy-2-methylchromen-2-yl)ethyl]-2,4-dimethylbenzaldehyde
• InChI: InChI=1S/C21H22O4/c1-13-10-19(24)18(12-22)14(2)17(13)7-9-21(3)8-6-15-11-16(23)4-5-20(15)25-21/h4-6,8,10-12,23-24H,7,9H2,1-3H3
• InChI Key: HXHCCUWOGMBIRD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₄
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.32
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• NSC652097
• CHEMBL2000616
• SCHEMBL17725824
• CHEBI:183067
• NSC-652097
• 6-hydroxy-3-[2-(6-hydroxy-2-methylchromen-2-yl)ethyl]-2,4-dimethylbenzaldehyde
• NCI60_018218

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9834	98.34%
Caco-2	+	0.7771	77.71%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6482	64.82%
OATP2B1 inhibitior	-	0.8510	85.10%
OATP1B1 inhibitior	+	0.7333	73.33%
OATP1B3 inhibitior	+	0.9629	96.29%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8821	88.21%
P-glycoprotein inhibitior	-	0.5095	50.95%
P-glycoprotein substrate	-	0.6000	60.00%
CYP3A4 substrate	+	0.5866	58.66%
CYP2C9 substrate	-	0.8019	80.19%
CYP2D6 substrate	-	0.7823	78.23%
CYP3A4 inhibition	-	0.7174	71.74%
CYP2C9 inhibition	-	0.8485	84.85%
CYP2C19 inhibition	-	0.8686	86.86%
CYP2D6 inhibition	-	0.9037	90.37%
CYP1A2 inhibition	+	0.8103	81.03%
CYP2C8 inhibition	+	0.7548	75.48%
CYP inhibitory promiscuity	-	0.6264	62.64%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6567	65.67%
Eye corrosion	-	0.9930	99.30%
Eye irritation	-	0.7594	75.94%
Skin irritation	-	0.6800	68.00%
Skin corrosion	-	0.9224	92.24%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8037	80.37%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5498	54.98%
skin sensitisation	-	0.7792	77.92%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.4876	48.76%
Acute Oral Toxicity (c)	III	0.6312	63.12%
Estrogen receptor binding	+	0.9678	96.78%
Androgen receptor binding	+	0.6803	68.03%
Thyroid receptor binding	+	0.8582	85.82%
Glucocorticoid receptor binding	+	0.8603	86.03%
Aromatase binding	+	0.8398	83.98%
PPAR gamma	+	0.7552	75.52%
Honey bee toxicity	-	0.8453	84.53%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9786	97.86%

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	96.82%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.56%	95.56%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	94.87%	83.57%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.95%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	92.52%	94.73%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	92.07%	98.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.55%	93.40%
CHEMBL2581	P07339	Cathepsin D	91.21%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.57%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.91%	86.33%
CHEMBL4208	P20618	Proteasome component C5	84.19%	90.00%
CHEMBL3194	P02766	Transthyretin	83.46%	90.71%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.81%	91.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.43%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 374393
• LOTUS: LTS0250614
• wikiData: Q105035004