Xylariol A

Details

• Internal ID: 8d8d9255-949b-4880-993e-f64326e7ef38
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (1S,2S,4R)-8-methoxy-1,2,3,4-tetrahydronaphthalene-1,2,4-triol
• InChI: InChI=1S/C11H14O4/c1-15-9-4-2-3-6-7(12)5-8(13)11(14)10(6)9/h2-4,7-8,11-14H,5H2,1H3/t7-,8+,11-/m1/s1
• InChI Key: UKFNTIAARGWWOP-VHSKPIJISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₄
• Molecular Weight: 210.23 g/mol
• Exact Mass: 210.08920892 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): 0.53
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• RefChem:195465
• CHEBI:218386
• (1S,2S,4R)-8-methoxy-1,2,3,4-tetrahydronaphthalene-1,2,4-triol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9720	97.20%
Caco-2	-	0.7530	75.30%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5049	50.49%
OATP2B1 inhibitior	-	0.8619	86.19%
OATP1B1 inhibitior	+	0.9613	96.13%
OATP1B3 inhibitior	+	0.9728	97.28%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9335	93.35%
P-glycoprotein inhibitior	-	0.9569	95.69%
P-glycoprotein substrate	-	0.7869	78.69%
CYP3A4 substrate	+	0.5284	52.84%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	+	0.5440	54.40%
CYP3A4 inhibition	-	0.8168	81.68%
CYP2C9 inhibition	-	0.9120	91.20%
CYP2C19 inhibition	-	0.8046	80.46%
CYP2D6 inhibition	-	0.8832	88.32%
CYP1A2 inhibition	+	0.7344	73.44%
CYP2C8 inhibition	-	0.6677	66.77%
CYP inhibitory promiscuity	-	0.8258	82.58%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.4970	49.70%
Eye corrosion	-	0.9742	97.42%
Eye irritation	-	0.8170	81.70%
Skin irritation	+	0.4905	49.05%
Skin corrosion	-	0.8021	80.21%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4821	48.21%
Micronuclear	+	0.6059	60.59%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.6135	61.35%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6136	61.36%
Acute Oral Toxicity (c)	III	0.6059	60.59%
Estrogen receptor binding	-	0.7403	74.03%
Androgen receptor binding	-	0.5863	58.63%
Thyroid receptor binding	+	0.5396	53.96%
Glucocorticoid receptor binding	-	0.7114	71.14%
Aromatase binding	-	0.9301	93.01%
PPAR gamma	-	0.5592	55.92%
Honey bee toxicity	-	0.9293	92.93%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.6993	69.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.41%	96.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.35%	89.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.36%	97.09%
CHEMBL2581	P07339	Cathepsin D	84.27%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.24%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.12%	95.89%
CHEMBL2535	P11166	Glucose transporter	83.45%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.11%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.44%	95.56%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	82.21%	94.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.89%	91.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.61%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587454
• LOTUS: LTS0087038
• wikiData: Q77566425