Xylaranone

Details

• Internal ID: 468a15c3-bbac-46ea-a5e5-f19bf7ecc8c6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: (3S,3aS,5S,8S,8aS)-8-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one
• InChI: InChI=1S/C15H24O2/c1-9(2)11-5-6-15(4,17)13-8-14(16)10(3)12(13)7-11/h10-13,17H,1,5-8H2,2-4H3/t10-,11-,12+,13-,15-/m0/s1
• InChI Key: BVYREQQJQGBFFO-AIUMHDJVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.7060	70.60%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4960	49.60%
OATP2B1 inhibitior	-	0.8481	84.81%
OATP1B1 inhibitior	+	0.9228	92.28%
OATP1B3 inhibitior	+	0.8974	89.74%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.8616	86.16%
P-glycoprotein inhibitior	-	0.9303	93.03%
P-glycoprotein substrate	-	0.6859	68.59%
CYP3A4 substrate	+	0.6124	61.24%
CYP2C9 substrate	-	0.8245	82.45%
CYP2D6 substrate	-	0.7981	79.81%
CYP3A4 inhibition	-	0.8142	81.42%
CYP2C9 inhibition	-	0.7673	76.73%
CYP2C19 inhibition	-	0.7371	73.71%
CYP2D6 inhibition	-	0.9473	94.73%
CYP1A2 inhibition	-	0.6063	60.63%
CYP2C8 inhibition	-	0.8943	89.43%
CYP inhibitory promiscuity	-	0.9376	93.76%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5327	53.27%
Eye corrosion	-	0.9827	98.27%
Eye irritation	-	0.4846	48.46%
Skin irritation	+	0.6713	67.13%
Skin corrosion	-	0.9493	94.93%
Ames mutagenesis	-	0.7870	78.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6849	68.49%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.6565	65.65%
skin sensitisation	+	0.4835	48.35%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.4832	48.32%
Acute Oral Toxicity (c)	III	0.6971	69.71%
Estrogen receptor binding	-	0.4896	48.96%
Androgen receptor binding	+	0.5479	54.79%
Thyroid receptor binding	-	0.6657	66.57%
Glucocorticoid receptor binding	+	0.5828	58.28%
Aromatase binding	-	0.6822	68.22%
PPAR gamma	-	0.6554	65.54%
Honey bee toxicity	-	0.7869	78.69%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9753	97.53%

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	97.74%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.71%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.89%	96.09%
CHEMBL1902	P62942	FK506-binding protein 1A	90.58%	97.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.66%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	87.75%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.96%	85.14%
CHEMBL2581	P07339	Cathepsin D	85.61%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.87%	95.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.91%	85.30%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.73%	97.09%
CHEMBL1871	P10275	Androgen Receptor	83.32%	96.43%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.34%	82.69%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.92%	93.04%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.80%	92.94%
CHEMBL340	P08684	Cytochrome P450 3A4	80.80%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57409769
• LOTUS: LTS0122285
• wikiData: Q77372809