2-Hydroxy-6-(3-hydroxypropyl)benzaldehyde

Details

• Internal ID: 7d583f65-b67d-4be9-9e9c-64478f692685
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes
• IUPAC Name: 2-hydroxy-6-(3-hydroxypropyl)benzaldehyde
• SMILES (Canonical): C1=CC(=C(C(=C1)O)C=O)CCCO
• SMILES (Isomeric): C1=CC(=C(C(=C1)O)C=O)CCCO
• InChI: InChI=1S/C10H12O3/c11-6-2-4-8-3-1-5-10(13)9(8)7-12/h1,3,5,7,11,13H,2,4,6H2
• InChI Key: USFSXUYYGPLLQC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₃
• Molecular Weight: 180.20 g/mol
• Exact Mass: 180.078644241 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.13
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.8874	88.74%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.9287	92.87%
OATP2B1 inhibitior	-	0.8624	86.24%
OATP1B1 inhibitior	+	0.9065	90.65%
OATP1B3 inhibitior	+	0.9660	96.60%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9658	96.58%
P-glycoprotein inhibitior	-	0.9893	98.93%
P-glycoprotein substrate	-	0.9044	90.44%
CYP3A4 substrate	-	0.6339	63.39%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7938	79.38%
CYP3A4 inhibition	-	0.8700	87.00%
CYP2C9 inhibition	-	0.7956	79.56%
CYP2C19 inhibition	-	0.7070	70.70%
CYP2D6 inhibition	-	0.9301	93.01%
CYP1A2 inhibition	+	0.5153	51.53%
CYP2C8 inhibition	-	0.7936	79.36%
CYP inhibitory promiscuity	-	0.8799	87.99%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6918	69.18%
Eye corrosion	-	0.9507	95.07%
Eye irritation	+	0.9952	99.52%
Skin irritation	+	0.5737	57.37%
Skin corrosion	-	0.9293	92.93%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8762	87.62%
Micronuclear	-	0.7923	79.23%
Hepatotoxicity	-	0.5215	52.15%
skin sensitisation	+	0.6376	63.76%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.4649	46.49%
Acute Oral Toxicity (c)	III	0.7310	73.10%
Estrogen receptor binding	-	0.7738	77.38%
Androgen receptor binding	-	0.7177	71.77%
Thyroid receptor binding	-	0.6434	64.34%
Glucocorticoid receptor binding	-	0.6675	66.75%
Aromatase binding	-	0.7872	78.72%
PPAR gamma	+	0.5654	56.54%
Honey bee toxicity	-	0.9607	96.07%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	-	0.5875	58.75%

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	97.46%	98.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.67%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.54%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.83%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.75%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.43%	96.09%
CHEMBL5805	Q9NR97	Toll-like receptor 8	84.12%	96.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.37%	86.33%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.20%	83.57%

Plants that contains it

• Carya cathayensis

Cross-Links

• PubChem: 163006819
• LOTUS: LTS0036346
• wikiData: Q105278191