3,4,5-Trihydroxybenzaldehyde

Details

• Internal ID: 71028447-9dc7-4680-993c-dd79edcab288
• Taxonomy: Benzenoids > Phenols > Benzenetriols and derivatives > Pyrogallols and derivatives
• IUPAC Name: 3,4,5-trihydroxybenzaldehyde
• InChI: InChI=1S/C7H6O4/c8-3-4-1-5(9)7(11)6(10)2-4/h1-3,9-11H
• InChI Key: RGZHEOWNTDJLAQ-UHFFFAOYSA-N
• Popularity: 278 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₆O₄
• Molecular Weight: 154.12 g/mol
• Exact Mass: 154.02660867 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.62
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• 13677-79-7
• Gallic aldehyde
• Gallaldehyde
• benzaldehyde, 3,4,5-trihydroxy-
• C2K4P9N82X
• CHEMBL254710
• NSC-153692
• Pyrogallol-5-carboxaldehyde
• EINECS 237-168-1
• MFCD00003371
• NSC153692
• UNII-C2K4P9N82X
• YSWG237
• SCHEMBL132439
• 3,4,5-trihydroxy-benzaldehyde
• AMY452
• 3,4,5-Trihydroxyl benzaldehyde
• DTXSID10159917
• 3,4,5-tris(oxidanyl)benzaldehyde
• BDBM50234647
• AKOS006228490
• CS-W004486
• HY-W004486
• NSC 153692
• DS-16252
• SY066817
• 3,4,5-Trihydroxybenzaldehyde, AldrichCPR
• FT-0614151
• T2650
• EN300-266992
• F19568
• A807127
• W-111728
• Z1198147195
• InChI=1/C7H6O4/c8-3-4-1-5(9)7(11)6(10)2-4/h1-3,9-11

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9292	92.92%
Caco-2	+	0.6038	60.38%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7074	70.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8303	83.03%
OATP1B3 inhibitior	+	0.9787	97.87%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9727	97.27%
P-glycoprotein inhibitior	-	0.9786	97.86%
P-glycoprotein substrate	-	0.9920	99.20%
CYP3A4 substrate	-	0.7873	78.73%
CYP2C9 substrate	-	0.6165	61.65%
CYP2D6 substrate	-	0.7529	75.29%
CYP3A4 inhibition	-	0.6595	65.95%
CYP2C9 inhibition	-	0.8796	87.96%
CYP2C19 inhibition	-	0.9506	95.06%
CYP2D6 inhibition	-	0.9460	94.60%
CYP1A2 inhibition	-	0.5841	58.41%
CYP2C8 inhibition	-	0.9487	94.87%
CYP inhibitory promiscuity	-	0.8139	81.39%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8123	81.23%
Carcinogenicity (trinary)	Non-required	0.6698	66.98%
Eye corrosion	-	0.6522	65.22%
Eye irritation	+	0.9922	99.22%
Skin irritation	+	0.8792	87.92%
Skin corrosion	-	0.6460	64.60%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8056	80.56%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.8375	83.75%
skin sensitisation	+	0.9429	94.29%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.6383	63.83%
Acute Oral Toxicity (c)	III	0.8375	83.75%
Estrogen receptor binding	-	0.6672	66.72%
Androgen receptor binding	+	0.6914	69.14%
Thyroid receptor binding	-	0.7134	71.34%
Glucocorticoid receptor binding	-	0.6690	66.90%
Aromatase binding	-	0.7710	77.10%
PPAR gamma	-	0.5434	54.34%
Honey bee toxicity	-	0.9592	95.92%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.8719	87.19%

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	97.90%	91.11%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	97.13%	98.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.15%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	92.89%	91.49%
CHEMBL3194	P02766	Transthyretin	92.54%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	82.31%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.44%	99.15%
CHEMBL4208	P20618	Proteasome component C5	80.14%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 83651
• LOTUS: LTS0231567
• wikiData: Q72513455