Herbaric Acid

Details

• Internal ID: 86eef6a8-3a17-4499-a6e2-fd6f4a70be1c
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: 2-(4,6-dihydroxy-3-oxo-1H-2-benzofuran-1-yl)acetic acid
• InChI: InChI=1S/C10H8O6/c11-4-1-5-7(3-8(13)14)16-10(15)9(5)6(12)2-4/h1-2,7,11-12H,3H2,(H,13,14)
• InChI Key: YIQRZXRYUUYARN-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₈O₆
• Molecular Weight: 224.17 g/mol
• Exact Mass: 224.03208797 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.78
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• CHEMBL508459
• SCHEMBL15094352
• 2-(4,6-dihydroxy-3-oxo-1H-2-benzofuran-1-yl)acetic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9636	96.36%
Caco-2	-	0.8018	80.18%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6418	64.18%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8806	88.06%
OATP1B3 inhibitior	+	0.9140	91.40%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9185	91.85%
P-glycoprotein inhibitior	-	0.9747	97.47%
P-glycoprotein substrate	-	0.9669	96.69%
CYP3A4 substrate	-	0.6093	60.93%
CYP2C9 substrate	-	0.5940	59.40%
CYP2D6 substrate	-	0.8751	87.51%
CYP3A4 inhibition	-	0.8277	82.77%
CYP2C9 inhibition	-	0.9018	90.18%
CYP2C19 inhibition	-	0.9064	90.64%
CYP2D6 inhibition	-	0.9408	94.08%
CYP1A2 inhibition	-	0.8551	85.51%
CYP2C8 inhibition	-	0.6308	63.08%
CYP inhibitory promiscuity	-	0.9073	90.73%
UGT catelyzed	+	0.7362	73.62%
Carcinogenicity (binary)	-	0.8919	89.19%
Carcinogenicity (trinary)	Non-required	0.6110	61.10%
Eye corrosion	-	0.9362	93.62%
Eye irritation	+	0.9760	97.60%
Skin irritation	-	0.5213	52.13%
Skin corrosion	-	0.9380	93.80%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7383	73.83%
Micronuclear	+	0.6377	63.77%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.6800	68.00%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6325	63.25%
Acute Oral Toxicity (c)	III	0.5317	53.17%
Estrogen receptor binding	-	0.5130	51.30%
Androgen receptor binding	+	0.6804	68.04%
Thyroid receptor binding	-	0.6173	61.73%
Glucocorticoid receptor binding	-	0.5783	57.83%
Aromatase binding	-	0.6926	69.26%
PPAR gamma	+	0.5803	58.03%
Honey bee toxicity	-	0.9542	95.42%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.7223	72.23%

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	98.88%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.77%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.12%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.17%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.82%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.09%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.88%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.77%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.43%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.94%	93.40%
CHEMBL4208	P20618	Proteasome component C5	81.44%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	81.15%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11075034
• LOTUS: LTS0039811
• wikiData: Q75057217