Xylarphthalide A

Details

• Internal ID: 782dedcf-4b78-4ccf-b1dc-b9ac06d688d3
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Phthalic acid and derivatives > M-phthalic acid and derivatives
• IUPAC Name: (3R)-7-hydroxy-3-[(1R)-1-hydroxyethyl]-1-oxo-3H-2-benzofuran-4-carboxylic acid
• InChI: InChI=1S/C11H10O6/c1-4(12)9-7-5(10(14)15)2-3-6(13)8(7)11(16)17-9/h2-4,9,12-13H,1H3,(H,14,15)/t4-,9+/m1/s1
• InChI Key: GYJYLNKUFQPNEA-MOFOKWOHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₆
• Molecular Weight: 238.19 g/mol
• Exact Mass: 238.04773803 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.68
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9804	98.04%
Caco-2	-	0.8513	85.13%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7614	76.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9299	92.99%
OATP1B3 inhibitior	+	0.9236	92.36%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9888	98.88%
P-glycoprotein inhibitior	-	0.9404	94.04%
P-glycoprotein substrate	-	0.9069	90.69%
CYP3A4 substrate	-	0.6520	65.20%
CYP2C9 substrate	-	0.6134	61.34%
CYP2D6 substrate	-	0.8858	88.58%
CYP3A4 inhibition	-	0.9502	95.02%
CYP2C9 inhibition	-	0.6210	62.10%
CYP2C19 inhibition	-	0.8628	86.28%
CYP2D6 inhibition	-	0.9631	96.31%
CYP1A2 inhibition	+	0.6276	62.76%
CYP2C8 inhibition	-	0.9150	91.50%
CYP inhibitory promiscuity	-	0.8949	89.49%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9162	91.62%
Carcinogenicity (trinary)	Non-required	0.5163	51.63%
Eye corrosion	-	0.8617	86.17%
Eye irritation	+	0.8962	89.62%
Skin irritation	+	0.5980	59.80%
Skin corrosion	-	0.8909	89.09%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8602	86.02%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.6783	67.83%
skin sensitisation	-	0.7338	73.38%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5073	50.73%
Acute Oral Toxicity (c)	III	0.5299	52.99%
Estrogen receptor binding	-	0.5776	57.76%
Androgen receptor binding	+	0.5432	54.32%
Thyroid receptor binding	-	0.6377	63.77%
Glucocorticoid receptor binding	+	0.5844	58.44%
Aromatase binding	-	0.9236	92.36%
PPAR gamma	-	0.7669	76.69%
Honey bee toxicity	-	0.9380	93.80%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	+	0.8883	88.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.26%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.11%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.89%	85.14%
CHEMBL2581	P07339	Cathepsin D	91.07%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.55%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.84%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.88%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.64%	96.38%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.37%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.35%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	81.77%	94.73%
CHEMBL2535	P11166	Glucose transporter	80.62%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591677
• LOTUS: LTS0030271
• wikiData: Q105023857