Chaetophenol A

Details

• Internal ID: 3fa07a65-dea5-4c8b-b477-4534eeecbe66
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes
• IUPAC Name: 2,4-dihydroxy-3-methyl-5-(3-methylbut-2-enyl)-6-(2-oxopropyl)benzaldehyde
• InChI: InChI=1S/C16H20O4/c1-9(2)5-6-12-13(7-10(3)18)14(8-17)16(20)11(4)15(12)19/h5,8,19-20H,6-7H2,1-4H3
• InChI Key: XQUNLROLQMPMOK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₄
• Molecular Weight: 276.33 g/mol
• Exact Mass: 276.13615911 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.86
• 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	+	0.9833	98.33%
Caco-2	+	0.8273	82.73%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7770	77.70%
OATP2B1 inhibitior	-	0.5721	57.21%
OATP1B1 inhibitior	+	0.7177	71.77%
OATP1B3 inhibitior	+	0.9286	92.86%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5984	59.84%
P-glycoprotein inhibitior	-	0.9060	90.60%
P-glycoprotein substrate	-	0.8848	88.48%
CYP3A4 substrate	-	0.5744	57.44%
CYP2C9 substrate	-	0.7962	79.62%
CYP2D6 substrate	-	0.8243	82.43%
CYP3A4 inhibition	+	0.8055	80.55%
CYP2C9 inhibition	+	0.6274	62.74%
CYP2C19 inhibition	+	0.6835	68.35%
CYP2D6 inhibition	-	0.7043	70.43%
CYP1A2 inhibition	+	0.7469	74.69%
CYP2C8 inhibition	-	0.8917	89.17%
CYP inhibitory promiscuity	+	0.5208	52.08%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7962	79.62%
Carcinogenicity (trinary)	Non-required	0.7061	70.61%
Eye corrosion	-	0.9810	98.10%
Eye irritation	+	0.7627	76.27%
Skin irritation	-	0.7245	72.45%
Skin corrosion	-	0.9105	91.05%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4799	47.99%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	+	0.6094	60.94%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6292	62.92%
Acute Oral Toxicity (c)	III	0.4505	45.05%
Estrogen receptor binding	+	0.7347	73.47%
Androgen receptor binding	-	0.5757	57.57%
Thyroid receptor binding	-	0.5950	59.50%
Glucocorticoid receptor binding	+	0.7808	78.08%
Aromatase binding	-	0.6890	68.90%
PPAR gamma	+	0.7967	79.67%
Honey bee toxicity	-	0.9396	93.96%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7351	73.51%
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	95.45%	98.11%
CHEMBL2581	P07339	Cathepsin D	90.96%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.96%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.68%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.10%	96.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.72%	96.90%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.49%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102439781
• LOTUS: LTS0184822
• wikiData: Q75063156