Xylaranol A

Details

• Internal ID: 86edac57-fef0-4fe0-b264-0957268ee125
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: (1R,3aS,4R,7S,8aR)-7-(3-hydroxyprop-1-en-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol
• InChI: InChI=1S/C15H26O2/c1-10-4-5-14-13(10)8-12(11(2)9-16)6-7-15(14,3)17/h10,12-14,16-17H,2,4-9H2,1,3H3/t10-,12+,13-,14+,15-/m1/s1
• InChI Key: GOYUTIALMJBQCT-MYBUGEPTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	+	0.7492	74.92%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.7066	70.66%
OATP2B1 inhibitior	-	0.8477	84.77%
OATP1B1 inhibitior	+	0.9131	91.31%
OATP1B3 inhibitior	+	0.9701	97.01%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6955	69.55%
BSEP inhibitior	-	0.8684	86.84%
P-glycoprotein inhibitior	-	0.9265	92.65%
P-glycoprotein substrate	-	0.7550	75.50%
CYP3A4 substrate	+	0.6350	63.50%
CYP2C9 substrate	-	0.7534	75.34%
CYP2D6 substrate	-	0.7552	75.52%
CYP3A4 inhibition	-	0.8312	83.12%
CYP2C9 inhibition	-	0.8184	81.84%
CYP2C19 inhibition	-	0.8317	83.17%
CYP2D6 inhibition	-	0.9082	90.82%
CYP1A2 inhibition	-	0.7150	71.50%
CYP2C8 inhibition	-	0.6227	62.27%
CYP inhibitory promiscuity	-	0.8582	85.82%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6399	63.99%
Eye corrosion	-	0.9749	97.49%
Eye irritation	-	0.5511	55.11%
Skin irritation	-	0.6849	68.49%
Skin corrosion	-	0.9591	95.91%
Ames mutagenesis	-	0.7548	75.48%
Human Ether-a-go-go-Related Gene inhibition	-	0.5609	56.09%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5198	51.98%
skin sensitisation	-	0.5949	59.49%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.7164	71.64%
Acute Oral Toxicity (c)	III	0.7695	76.95%
Estrogen receptor binding	+	0.6108	61.08%
Androgen receptor binding	+	0.5474	54.74%
Thyroid receptor binding	+	0.5806	58.06%
Glucocorticoid receptor binding	+	0.7798	77.98%
Aromatase binding	-	0.5404	54.04%
PPAR gamma	-	0.7542	75.42%
Honey bee toxicity	-	0.8434	84.34%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8956	89.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.36%	97.25%
CHEMBL206	P03372	Estrogen receptor alpha	96.02%	97.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.59%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.80%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	92.62%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.79%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.35%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	87.46%	95.93%
CHEMBL233	P35372	Mu opioid receptor	86.09%	97.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.63%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.44%	95.50%
CHEMBL238	Q01959	Dopamine transporter	83.40%	95.88%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	83.32%	95.42%
CHEMBL242	Q92731	Estrogen receptor beta	83.07%	98.35%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.26%	92.86%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.69%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46217965
• LOTUS: LTS0243040
• wikiData: Q77424815