Alectorialic acid

Details

• Internal ID: b92054d3-70fd-464e-be35-d112a1c3c59a
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters
• IUPAC Name: 6-[(3-formyl-2,4-dihydroxy-6-methylbenzoyl)oxymethyl]-2,4-dihydroxy-3-methylbenzoic acid
• InChI: InChI=1S/C18H16O9/c1-7-3-12(21)10(5-19)16(23)13(7)18(26)27-6-9-4-11(20)8(2)15(22)14(9)17(24)25/h3-5,20-23H,6H2,1-2H3,(H,24,25)
• InChI Key: AUHQGXIVPHNDEE-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₉
• Molecular Weight: 376.30 g/mol
• Exact Mass: 376.07943208 g/mol
• Topological Polar Surface Area (TPSA): 162.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 1.99
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

• CHEBI:144186
• 6-[(3-formyl-2,4-dihydroxy-6-methylbenzoyl)oxymethyl]-2,4-dihydroxy-3-methylbenzoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8649	86.49%
Caco-2	-	0.5315	53.15%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.9192	91.92%
OATP2B1 inhibitior	-	0.5670	56.70%
OATP1B1 inhibitior	+	0.9102	91.02%
OATP1B3 inhibitior	+	0.8606	86.06%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7242	72.42%
P-glycoprotein inhibitior	-	0.9029	90.29%
P-glycoprotein substrate	-	0.8770	87.70%
CYP3A4 substrate	+	0.5051	50.51%
CYP2C9 substrate	-	0.6051	60.51%
CYP2D6 substrate	-	0.9032	90.32%
CYP3A4 inhibition	-	0.7106	71.06%
CYP2C9 inhibition	+	0.7372	73.72%
CYP2C19 inhibition	+	0.5441	54.41%
CYP2D6 inhibition	-	0.8182	81.82%
CYP1A2 inhibition	-	0.5259	52.59%
CYP2C8 inhibition	+	0.5839	58.39%
CYP inhibitory promiscuity	+	0.5947	59.47%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7924	79.24%
Carcinogenicity (trinary)	Non-required	0.8053	80.53%
Eye corrosion	-	0.9931	99.31%
Eye irritation	+	0.6347	63.47%
Skin irritation	-	0.8344	83.44%
Skin corrosion	-	0.9471	94.71%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4389	43.89%
Micronuclear	+	0.5433	54.33%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8935	89.35%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.6824	68.24%
Acute Oral Toxicity (c)	III	0.7889	78.89%
Estrogen receptor binding	+	0.8660	86.60%
Androgen receptor binding	+	0.7679	76.79%
Thyroid receptor binding	-	0.6496	64.96%
Glucocorticoid receptor binding	-	0.5148	51.48%
Aromatase binding	-	0.5132	51.32%
PPAR gamma	-	0.5415	54.15%
Honey bee toxicity	-	0.9238	92.38%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9931	99.31%

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	97.57%	98.11%
CHEMBL3194	P02766	Transthyretin	94.53%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.48%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.47%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.29%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.18%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.48%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.24%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.39%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.87%	99.17%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.77%	91.71%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.99%	94.42%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.52%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.27%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21678673
• LOTUS: LTS0144765
• wikiData: Q104252660